1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene

C164H191N11O12S3 — CID 158596178

About 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene

1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene (PubChem CID 158596178) has the molecular formula C164H191N11O12S3 and a molecular weight of 2604.60 g/mol. Its IUPAC name is 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene.

Molecular Properties

• Compound Name: 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene
• PubChem CID: 158596178
• Molecular Formula: C164H191N11O12S3
• Molecular Weight: 2604.60 g/mol
• Exact Mass: 2602.38
• IUPAC Name: 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene
• SMILES: CC(O)c1ccccc1.CC(O)c1ccccc1.CC=CC.CC=COC.CC=Cc1c[nH]c2ccc(C(O)c3ccccc3)cc12.CCNC.CCNC.CCNC.CNCc1c[nH]c2cnc(C(O)c3ccccc3)cc12.CNCc1ccc(-c2ccccc2)s1.COC(=O)c1cccc2ccccc12.COC(C)=O.COC=Cc1ccc2ccccc2c1.COC=Cc1ccccc1.Cc1ccccc1.c1cc2cc[nH]c2cn1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1
• InChI: InChI=1S/C18H17NO.C16H17N3O.C13H12O.C12H13NS.C12H10O2.C10H8.C9H10O.C8H7N.2C8H10O.C8H6S.C7H6N2.C7H8.C4H4O.C4H8O.C4H4S.C4H8.3C3H9N.C3H6O2/c1-2-6-15-12-19-17-10-9-14(11-16(15)17)18(20)13-7-4-3-5-8-13;1-17-8-12-9-18-15-10-19-14(7-13(12)15)16(20)11-5-3-2-4-6-11;1-14-9-8-11-6-7-12-4-2-3-5-13(12)10-11;1-13-9-11-7-8-12(14-11)10-5-3-2-4-6-10;1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-8-7-9-5-3-2-4-6-9;1-2-4-8-7(3-1)5-6-9-8;2*1-7(9)8-5-3-2-4-6-8;1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-3-4-5-2;1-2-4-5-3-1;4*1-3-4-2;1-3(4)5-2/h2-12,18-20H,1H3;2-7,9-10,16-18,20H,8H2,1H3;2-10H,1H3;2-8,13H,9H2,1H3;2-8H,1H3;1-8H;2-8H,1H3;1-6,9H;2*2-7,9H,1H3;1-6H;1-5,9H;2-6H,1H3;1-4H;3-4H,1-2H3;1-4H;3-4H,1-2H3;3*4H,3H2,1-2H3;1-2H3
• InChIKey: HVBAHRNKUQRTGN-UHFFFAOYSA-N
• XLogP: 39.75
• TPSA: 323.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2604.60
LogP ≤ 5	39.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene?

The IUPAC name of 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene (CID 158596178) is 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene.

What is the SMILES notation for 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene?

The canonical SMILES for 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene is CC(O)c1ccccc1.CC(O)c1ccccc1.CC=CC.CC=COC.CC=Cc1c[nH]c2ccc(C(O)c3ccccc3)cc12.CCNC.CCNC.CCNC.CNCc1c[nH]c2cnc(C(O)c3ccccc3)cc12.CNCc1ccc(-c2ccccc2)s1.COC(=O)c1cccc2ccccc12.COC(C)=O.COC=Cc1ccc2ccccc2c1.COC=Cc1ccccc1.Cc1ccccc1.c1cc2cc[nH]c2cn1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccoc1.c1ccsc1.

What is the InChIKey of 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene?

The InChIKey is HVBAHRNKUQRTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO.C16H17N3O.C13H12O.C12H13NS.C12H10O2.C10H8.C9H10O.C8H7N.2C8H10O.C8H6S.C7H6N2.C7H8.C4H4O.C4H8O.C4H4S.C4H8.3C3H9N.C3H6O2/c1-2-6-15-12-19-17-10-9-14(11-16(15)17)18(20)13-7-4-3-5-8-13;1-17-8-12-9-18-15-10-19-14(7-13(12)15)16(20)11-5-3-2-4-6-11;1-14-9-8-11-6-7-12-4-2-3-5-13(12)10-11;1-13-9-11-7-8-12(14-11)10-5-3-2-4-6-10;1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-8-7-9-5-3-2-4-6-9;1-2-4-8-7(3-1)5-6-9-8;2*1-7(9)8-5-3-2-4-6-8;1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-3-4-5-2;1-2-4-5-3-1;4*1-3-4-2;1-3(4)5-2/h2-12,18-20H,1H3;2-7,9-10,16-18,20H,8H2,1H3;2-10H,1H3;2-8,13H,9H2,1H3;2-8H,1H3;1-8H;2-8H,1H3;1-6,9H;2*2-7,9H,1H3;1-6H;1-5,9H;2-6H,1H3;1-4H;3-4H,1-2H3;1-4H;3-4H,1-2H3;3*4H,3H2,1-2H3;1-2H3.

What are the key properties of 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene?

1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene has a molecular weight of 2604.60 g/mol, XLogP of 39.75, 21 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophene;but-2-ene;furan;1H-indole;2-methoxyethenylbenzene;2-(2-methoxyethenyl)naphthalene;1-methoxyprop-1-ene;methyl acetate;[3-(methylaminomethyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-phenylmethanol;tris(N-methylethanamine);methyl naphthalene-1-carboxylate;N-methyl-1-(5-phenylthiophen-2-yl)methanamine;naphthalene;bis(1-phenylethanol);phenyl-(3-prop-1-enyl-1H-indol-5-yl)methanol;1H-pyrrolo[2,3-c]pyridine;thiophene;toluene is sourced from PubChem (CID 158596178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).