4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide

C22H18ClN3O2S — CID 56527841

IUPAC4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide
SMILESCn1c(-c2ccc(NC(=O)CCC(=O)c3ccc(Cl)s3)cc2)nc2ccccc21
InChIInChI=1S/C22H18ClN3O2S/c1-26-17-5-3-2-4-16(17)25-22(26)14-6-8-15(9-7-14)24-21(28)13-10-18(27)19-11-12-20(23)29-19/h2-9,11-12H,10,13H2,1H3,(H,24,28)
InChIKeyLHQNXCXNEUXFGD-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.56
Rot. Bonds6

About 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide (PubChem CID 56527841) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide
PubChem CID56527841
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide
SMILESCn1c(-c2ccc(NC(=O)CCC(=O)c3ccc(Cl)s3)cc2)nc2ccccc21
InChIInChI=1S/C22H18ClN3O2S/c1-26-17-5-3-2-4-16(17)25-22(26)14-6-8-15(9-7-14)24-21(28)13-10-18(27)19-11-12-20(23)29-19/h2-9,11-12H,10,13H2,1H3,(H,24,28)
InChIKeyLHQNXCXNEUXFGD-UHFFFAOYSA-N
XLogP5.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide (CID 56527841) is 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide is Cn1c(-c2ccc(NC(=O)CCC(=O)c3ccc(Cl)s3)cc2)nc2ccccc21.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide?
The InChIKey is LHQNXCXNEUXFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-26-17-5-3-2-4-16(17)25-22(26)14-6-8-15(9-7-14)24-21(28)13-10-18(27)19-11-12-20(23)29-19/h2-9,11-12H,10,13H2,1H3,(H,24,28).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide has a molecular weight of 423.93 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 56527841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).