5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide

C40H42N8O3S — CID 145264040

IUPAC5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
SMILESC=C1c2cc(C)c(OCCCC(=O)Nc3cc(/C(N)=N/c4ccc5sc(C(=O)Nc6ccc(N)cc6)cc5c4)n(C)c3)cc2N=C[C@@H]2CCCCN12
InChIInChI=1S/C40H42N8O3S/c1-24-17-32-25(2)48-15-5-4-7-31(48)22-43-33(32)21-35(24)51-16-6-8-38(49)44-30-20-34(47(3)23-30)39(42)45-29-13-14-36-26(18-29)19-37(52-36)40(50)46-28-11-9-27(41)10-12-28/h9-14,17-23,31H,2,4-8,15-16,41H2,1,3H3,(H2,42,45)(H,44,49)(H,46,50)/t31-/m0/s1
InChIKeyHZXWYAOZLWWHKL-HKBQPEDESA-N
MW714.90 g/mol
LogP7.76
Rot. Bonds10

About 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide

5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 145264040) has the molecular formula C40H42N8O3S and a molecular weight of 714.90 g/mol. Its IUPAC name is 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
PubChem CID145264040
Molecular FormulaC40H42N8O3S
Molecular Weight714.90 g/mol
Exact Mass714.31
IUPAC Name5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
SMILESC=C1c2cc(C)c(OCCCC(=O)Nc3cc(/C(N)=N/c4ccc5sc(C(=O)Nc6ccc(N)cc6)cc5c4)n(C)c3)cc2N=C[C@@H]2CCCCN12
InChIInChI=1S/C40H42N8O3S/c1-24-17-32-25(2)48-15-5-4-7-31(48)22-43-33(32)21-35(24)51-16-6-8-38(49)44-30-20-34(47(3)23-30)39(42)45-29-13-14-36-26(18-29)19-37(52-36)40(50)46-28-11-9-27(41)10-12-28/h9-14,17-23,31H,2,4-8,15-16,41H2,1,3H3,(H2,42,45)(H,44,49)(H,46,50)/t31-/m0/s1
InChIKeyHZXWYAOZLWWHKL-HKBQPEDESA-N
XLogP7.76
TPSA152.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.90
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide (CID 145264040) is 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide is C=C1c2cc(C)c(OCCCC(=O)Nc3cc(/C(N)=N/c4ccc5sc(C(=O)Nc6ccc(N)cc6)cc5c4)n(C)c3)cc2N=C[C@@H]2CCCCN12.
What is the InChIKey of 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is HZXWYAOZLWWHKL-HKBQPEDESA-N. The full InChI is InChI=1S/C40H42N8O3S/c1-24-17-32-25(2)48-15-5-4-7-31(48)22-43-33(32)21-35(24)51-16-6-8-38(49)44-30-20-34(47(3)23-30)39(42)45-29-13-14-36-26(18-29)19-37(52-36)40(50)46-28-11-9-27(41)10-12-28/h9-14,17-23,31H,2,4-8,15-16,41H2,1,3H3,(H2,42,45)(H,44,49)(H,46,50)/t31-/m0/s1.
What are the key properties of 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide?
5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 714.90 g/mol, XLogP of 7.76, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 145264040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).