2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide

C30H31ClN8O4S — CID 10168257

IUPAC2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
SMILESCn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(-c2nc3ccc(C(=O)NCCN4CCOCC4)cc3[nH]2)n(C)c1
InChIInChI=1S/C30H31ClN8O4S/c1-37-16-19(33-29(41)25-15-20(17-38(25)2)34-30(42)26-21(31)5-12-44-26)14-24(37)27-35-22-4-3-18(13-23(22)36-27)28(40)32-6-7-39-8-10-43-11-9-39/h3-5,12-17H,6-11H2,1-2H3,(H,32,40)(H,33,41)(H,34,42)(H,35,36)
InChIKeyUNIWGFOXWJSDBH-UHFFFAOYSA-N
MW635.15 g/mol
LogP4.19
Rot. Bonds9

About 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide

2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 10168257) has the molecular formula C30H31ClN8O4S and a molecular weight of 635.15 g/mol. Its IUPAC name is 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
PubChem CID10168257
Molecular FormulaC30H31ClN8O4S
Molecular Weight635.15 g/mol
Exact Mass634.19
IUPAC Name2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
SMILESCn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(-c2nc3ccc(C(=O)NCCN4CCOCC4)cc3[nH]2)n(C)c1
InChIInChI=1S/C30H31ClN8O4S/c1-37-16-19(33-29(41)25-15-20(17-38(25)2)34-30(42)26-21(31)5-12-44-26)14-24(37)27-35-22-4-3-18(13-23(22)36-27)28(40)32-6-7-39-8-10-43-11-9-39/h3-5,12-17H,6-11H2,1-2H3,(H,32,40)(H,33,41)(H,34,42)(H,35,36)
InChIKeyUNIWGFOXWJSDBH-UHFFFAOYSA-N
XLogP4.19
TPSA138.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.15
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide (CID 10168257) is 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide is Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(-c2nc3ccc(C(=O)NCCN4CCOCC4)cc3[nH]2)n(C)c1.
What is the InChIKey of 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is UNIWGFOXWJSDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O4S/c1-37-16-19(33-29(41)25-15-20(17-38(25)2)34-30(42)26-21(31)5-12-44-26)14-24(37)27-35-22-4-3-18(13-23(22)36-27)28(40)32-6-7-39-8-10-43-11-9-39/h3-5,12-17H,6-11H2,1-2H3,(H,32,40)(H,33,41)(H,34,42)(H,35,36).
What are the key properties of 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide?
2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 635.15 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10168257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).