N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide

C33H35N7O6S — CID 129236862

IUPACN-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n1)N=CC1CCCN1C2=O
InChIInChI=1S/C33H35N7O6S/c1-38(2)33(44)27-14-19-13-20(9-10-26(19)47-27)35-31(42)30-37-28(18-39(30)3)36-29(41)8-6-12-46-25-16-23-22(15-24(25)45-4)32(43)40-11-5-7-21(40)17-34-23/h9-10,13-18,21H,5-8,11-12H2,1-4H3,(H,35,42)(H,36,41)
InChIKeyPHLJPNVRJQMDFJ-UHFFFAOYSA-N
MW657.75 g/mol
LogP4.72
Rot. Bonds10

About N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide

N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide (PubChem CID 129236862) has the molecular formula C33H35N7O6S and a molecular weight of 657.75 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide
PubChem CID129236862
Molecular FormulaC33H35N7O6S
Molecular Weight657.75 g/mol
Exact Mass657.24
IUPAC NameN-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n1)N=CC1CCCN1C2=O
InChIInChI=1S/C33H35N7O6S/c1-38(2)33(44)27-14-19-13-20(9-10-26(19)47-27)35-31(42)30-37-28(18-39(30)3)36-29(41)8-6-12-46-25-16-23-22(15-24(25)45-4)32(43)40-11-5-7-21(40)17-34-23/h9-10,13-18,21H,5-8,11-12H2,1-4H3,(H,35,42)(H,36,41)
InChIKeyPHLJPNVRJQMDFJ-UHFFFAOYSA-N
XLogP4.72
TPSA147.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.75
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide (CID 129236862) is N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n1)N=CC1CCCN1C2=O.
What is the InChIKey of N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide?
The InChIKey is PHLJPNVRJQMDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O6S/c1-38(2)33(44)27-14-19-13-20(9-10-26(19)47-27)35-31(42)30-37-28(18-39(30)3)36-29(41)8-6-12-46-25-16-23-22(15-24(25)45-4)32(43)40-11-5-7-21(40)17-34-23/h9-10,13-18,21H,5-8,11-12H2,1-4H3,(H,35,42)(H,36,41).
What are the key properties of N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide?
N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide has a molecular weight of 657.75 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 129236862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).