4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide

C33H35ClN8O5S — CID 10908617

IUPAC4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sc5ccccc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C33H35ClN8O5S/c1-39-17-20(14-24(39)30(43)35-8-9-42-10-12-47-13-11-42)36-31(44)25-15-21(18-40(25)2)37-32(45)26-16-22(19-41(26)3)38-33(46)29-28(34)23-6-4-5-7-27(23)48-29/h4-7,14-19H,8-13H2,1-3H3,(H,35,43)(H,36,44)(H,37,45)(H,38,46)
InChIKeyVCOIBQVZKLBITC-UHFFFAOYSA-N
MW691.21 g/mol
LogP4.39
Rot. Bonds10

About 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide

4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (PubChem CID 10908617) has the molecular formula C33H35ClN8O5S and a molecular weight of 691.21 g/mol. Its IUPAC name is 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
PubChem CID10908617
Molecular FormulaC33H35ClN8O5S
Molecular Weight691.21 g/mol
Exact Mass690.21
IUPAC Name4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sc5ccccc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C33H35ClN8O5S/c1-39-17-20(14-24(39)30(43)35-8-9-42-10-12-47-13-11-42)36-31(44)25-15-21(18-40(25)2)37-32(45)26-16-22(19-41(26)3)38-33(46)29-28(34)23-6-4-5-7-27(23)48-29/h4-7,14-19H,8-13H2,1-3H3,(H,35,43)(H,36,44)(H,37,45)(H,38,46)
InChIKeyVCOIBQVZKLBITC-UHFFFAOYSA-N
XLogP4.39
TPSA143.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.21
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 10233547
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
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
3-chloro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3142178
4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
CID 11072450
4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 10282984
4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 127047136
S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
CID 123406692
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11006761
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1H-indole-2-carboxamide
CID 10952359

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide (CID 10908617) is 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sc5ccccc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
The InChIKey is VCOIBQVZKLBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O5S/c1-39-17-20(14-24(39)30(43)35-8-9-42-10-12-47-13-11-42)36-31(44)25-15-21(18-40(25)2)37-32(45)26-16-22(19-41(26)3)38-33(46)29-28(34)23-6-4-5-7-27(23)48-29/h4-7,14-19H,8-13H2,1-3H3,(H,35,43)(H,36,44)(H,37,45)(H,38,46).
What are the key properties of 4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide?
4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide has a molecular weight of 691.21 g/mol, XLogP of 4.39, 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-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 10908617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).