N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide

C36H30Cl2N2O4S2 — CID 4546244

IUPACN-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N(CCN(Cc3ccccc3)C(=O)c3sc4cc(OC)ccc4c3Cl)Cc3ccccc3)sc2c1
InChIInChI=1S/C36H30Cl2N2O4S2/c1-43-25-13-15-27-29(19-25)45-33(31(27)37)35(41)39(21-23-9-5-3-6-10-23)17-18-40(22-24-11-7-4-8-12-24)36(42)34-32(38)28-16-14-26(44-2)20-30(28)46-34/h3-16,19-20H,17-18,21-22H2,1-2H3
InChIKeyFXLFPOLBIQVWGQ-UHFFFAOYSA-N
MW689.69 g/mol
LogP9.43
Rot. Bonds11

About N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide

N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 4546244) has the molecular formula C36H30Cl2N2O4S2 and a molecular weight of 689.69 g/mol. Its IUPAC name is N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID4546244
Molecular FormulaC36H30Cl2N2O4S2
Molecular Weight689.69 g/mol
Exact Mass688.10
IUPAC NameN-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N(CCN(Cc3ccccc3)C(=O)c3sc4cc(OC)ccc4c3Cl)Cc3ccccc3)sc2c1
InChIInChI=1S/C36H30Cl2N2O4S2/c1-43-25-13-15-27-29(19-25)45-33(31(27)37)35(41)39(21-23-9-5-3-6-10-23)17-18-40(22-24-11-7-4-8-12-24)36(42)34-32(38)28-16-14-26(44-2)20-30(28)46-34/h3-16,19-20H,17-18,21-22H2,1-2H3
InChIKeyFXLFPOLBIQVWGQ-UHFFFAOYSA-N
XLogP9.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.69
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (CID 4546244) is N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)N(CCN(Cc3ccccc3)C(=O)c3sc4cc(OC)ccc4c3Cl)Cc3ccccc3)sc2c1.
What is the InChIKey of N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is FXLFPOLBIQVWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N2O4S2/c1-43-25-13-15-27-29(19-25)45-33(31(27)37)35(41)39(21-23-9-5-3-6-10-23)17-18-40(22-24-11-7-4-8-12-24)36(42)34-32(38)28-16-14-26(44-2)20-30(28)46-34/h3-16,19-20H,17-18,21-22H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 689.69 g/mol, XLogP of 9.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[benzyl-(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]ethyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4546244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).