4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

C29H33ClN8O5S — CID 10941267

About 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 10941267) has the molecular formula C29H33ClN8O5S and a molecular weight of 641.15 g/mol. Its IUPAC name is 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
• PubChem CID: 10941267
• Molecular Formula: C29H33ClN8O5S
• Molecular Weight: 641.15 g/mol
• Exact Mass: 640.20
• IUPAC Name: 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(Cl)s4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C29H33ClN8O5S/c1-35-15-18(12-21(35)26(39)31-6-7-38-8-10-43-11-9-38)32-27(40)22-13-19(16-36(22)2)33-28(41)23-14-20(17-37(23)3)34-29(42)24-4-5-25(30)44-24/h4-5,12-17H,6-11H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)
• InChIKey: BYYQRQWYVNYLJC-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 143.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.15
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide (CID 10941267) is 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(Cl)s4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1.

What is the InChIKey of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The InChIKey is BYYQRQWYVNYLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O5S/c1-35-15-18(12-21(35)26(39)31-6-7-38-8-10-43-11-9-38)32-27(40)22-13-19(16-36(22)2)33-28(41)23-14-20(17-37(23)3)34-29(42)24-4-5-25(30)44-24/h4-5,12-17H,6-11H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42).

What are the key properties of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide?

4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 641.15 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 10941267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).