5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide

C23H25ClN4O4S2 — CID 166389669

IUPAC5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide
SMILESO=C(NCCC(Cc1ccccc1)NC(=O)C1CCS1(=O)=O)c1ccc(Cn2cc(Cl)cn2)s1
InChIInChI=1S/C23H25ClN4O4S2/c24-17-13-26-28(14-17)15-19-6-7-20(33-19)22(29)25-10-8-18(12-16-4-2-1-3-5-16)27-23(30)21-9-11-34(21,31)32/h1-7,13-14,18,21H,8-12,15H2,(H,25,29)(H,27,30)
InChIKeyFQKWATWCWRYSAC-UHFFFAOYSA-N
MW521.06 g/mol
LogP2.68
Rot. Bonds10

About 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide

5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide (PubChem CID 166389669) has the molecular formula C23H25ClN4O4S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide
PubChem CID166389669
Molecular FormulaC23H25ClN4O4S2
Molecular Weight521.06 g/mol
Exact Mass520.10
IUPAC Name5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide
SMILESO=C(NCCC(Cc1ccccc1)NC(=O)C1CCS1(=O)=O)c1ccc(Cn2cc(Cl)cn2)s1
InChIInChI=1S/C23H25ClN4O4S2/c24-17-13-26-28(14-17)15-19-6-7-20(33-19)22(29)25-10-8-18(12-16-4-2-1-3-5-16)27-23(30)21-9-11-34(21,31)32/h1-7,13-14,18,21H,8-12,15H2,(H,25,29)(H,27,30)
InChIKeyFQKWATWCWRYSAC-UHFFFAOYSA-N
XLogP2.68
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide (CID 166389669) is 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide is O=C(NCCC(Cc1ccccc1)NC(=O)C1CCS1(=O)=O)c1ccc(Cn2cc(Cl)cn2)s1.
What is the InChIKey of 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide?
The InChIKey is FQKWATWCWRYSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S2/c24-17-13-26-28(14-17)15-19-6-7-20(33-19)22(29)25-10-8-18(12-16-4-2-1-3-5-16)27-23(30)21-9-11-34(21,31)32/h1-7,13-14,18,21H,8-12,15H2,(H,25,29)(H,27,30).
What are the key properties of 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide?
5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide has a molecular weight of 521.06 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloropyrazol-1-yl)methyl]-N-[3-[(1,1-dioxothietane-2-carbonyl)amino]-4-phenylbutyl]thiophene-2-carboxamide is sourced from PubChem (CID 166389669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).