N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide

C48H31N3S2 — CID 142289922

About N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide

N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide (PubChem CID 142289922) has the molecular formula C48H31N3S2 and a molecular weight of 713.93 g/mol. Its IUPAC name is N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide
• PubChem CID: 142289922
• Molecular Formula: C48H31N3S2
• Molecular Weight: 713.93 g/mol
• Exact Mass: 713.20
• IUPAC Name: N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide
• SMILES: N/C(=N\c1c(Cc2ccccc2)sc2ccccc12)c1cccc(-n2c3ccccc3c3c4ccc5ccc6sc7ccccc7c6c5c4ccc32)c1
• InChI: InChI=1S/C48H31N3S2/c49-48(50-47-37-17-6-9-20-41(37)53-43(47)27-29-11-2-1-3-12-29)31-13-10-14-32(28-31)51-38-18-7-4-15-35(38)45-34-23-21-30-22-26-42-46(36-16-5-8-19-40(36)52-42)44(30)33(34)24-25-39(45)51/h1-26,28H,27H2,(H2,49,50)
• InChIKey: YJRNITYVICQDRM-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 43.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.93
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

The IUPAC name of N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide (CID 142289922) is N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide.

What is the SMILES notation for N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

The canonical SMILES for N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide is N/C(=N\c1c(Cc2ccccc2)sc2ccccc12)c1cccc(-n2c3ccccc3c3c4ccc5ccc6sc7ccccc7c6c5c4ccc32)c1.

What is the InChIKey of N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

The InChIKey is YJRNITYVICQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S2/c49-48(50-47-37-17-6-9-20-41(37)53-43(47)27-29-11-2-1-3-12-29)31-13-10-14-32(28-31)51-38-18-7-4-15-35(38)45-34-23-21-30-22-26-42-46(36-16-5-8-19-40(36)52-42)44(30)33(34)24-25-39(45)51/h1-26,28H,27H2,(H2,49,50).

What are the key properties of N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide?

N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide has a molecular weight of 713.93 g/mol, XLogP of 13.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide is sourced from PubChem (CID 142289922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).