ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate

C23H26N2O3S — CID 20909636

IUPACethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1cccc(C)c1)CCCC3
InChIInChI=1S/C23H26N2O3S/c1-4-28-23(27)21-20(24-15(3)26)19-17-10-5-6-11-18(17)29-22(19)25(21)13-16-9-7-8-14(2)12-16/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,24,26)
InChIKeyZLAJNBDLUMMLML-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.07
Rot. Bonds5

About ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate

ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate (PubChem CID 20909636) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
PubChem CID20909636
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1cccc(C)c1)CCCC3
InChIInChI=1S/C23H26N2O3S/c1-4-28-23(27)21-20(24-15(3)26)19-17-10-5-6-11-18(17)29-22(19)25(21)13-16-9-7-8-14(2)12-16/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,24,26)
InChIKeyZLAJNBDLUMMLML-UHFFFAOYSA-N
XLogP5.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909641
ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909640
ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20885803
ethyl 1-acetamido-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909631
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 15988101
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
ethyl 4-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 46258617
3-(4-ethylphenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429206
propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 28530510
11-acetyl-6-[(3-methylphenyl)methyl]-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879389
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
ethyl 2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-1-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrol-2-yl]acetate
CID 20933895

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate (CID 20909636) is ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1cccc(C)c1)CCCC3.
What is the InChIKey of ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The InChIKey is ZLAJNBDLUMMLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-28-23(27)21-20(24-15(3)26)19-17-10-5-6-11-18(17)29-22(19)25(21)13-16-9-7-8-14(2)12-16/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 20909636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).