4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide

C29H33ClN8O4S2 — CID 10876056

IUPAC4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C29H33ClN8O4S2/c1-35-15-18(12-22(35)26(39)31-5-6-38-7-10-43-11-8-38)32-27(40)23-13-19(16-36(23)2)33-28(41)24-14-20(17-37(24)3)34-29(42)25-21(30)4-9-44-25/h4,9,12-17H,5-8,10-11H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)
InChIKeyNIOVASIMUWEVKW-UHFFFAOYSA-N
MW657.22 g/mol
LogP3.95
Rot. Bonds10

About 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide

4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide (PubChem CID 10876056) has the molecular formula C29H33ClN8O4S2 and a molecular weight of 657.22 g/mol. Its IUPAC name is 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
PubChem CID10876056
Molecular FormulaC29H33ClN8O4S2
Molecular Weight657.22 g/mol
Exact Mass656.18
IUPAC Name4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C29H33ClN8O4S2/c1-35-15-18(12-22(35)26(39)31-5-6-38-7-10-43-11-8-38)32-27(40)23-13-19(16-36(23)2)33-28(41)24-14-20(17-37(24)3)34-29(42)25-21(30)4-9-44-25/h4,9,12-17H,5-8,10-11H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)
InChIKeyNIOVASIMUWEVKW-UHFFFAOYSA-N
XLogP3.95
TPSA134.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.22
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide (CID 10876056) is 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1.
What is the InChIKey of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
The InChIKey is NIOVASIMUWEVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O4S2/c1-35-15-18(12-22(35)26(39)31-5-6-38-7-10-43-11-8-38)32-27(40)23-13-19(16-36(23)2)33-28(41)24-14-20(17-37(24)3)34-29(42)25-21(30)4-9-44-25/h4,9,12-17H,5-8,10-11H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42).
What are the key properties of 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide has a molecular weight of 657.22 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 10876056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).