N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide

C25H31NO4S2 — CID 59752385

IUPACN-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
SMILESCC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C25H31NO4S2/c1-17-8-10-20(11-9-17)25(28)26(21-12-14-32(29,30)15-13-21)22-16-23(31-24(22)18(2)27)19-6-4-3-5-7-19/h3-7,16-17,20-21H,8-15H2,1-2H3
InChIKeyVXQUVDNYFQSOJW-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.35
Rot. Bonds5

About N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide

N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide (PubChem CID 59752385) has the molecular formula C25H31NO4S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
PubChem CID59752385
Molecular FormulaC25H31NO4S2
Molecular Weight473.66 g/mol
Exact Mass473.17
IUPAC NameN-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide
SMILESCC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C25H31NO4S2/c1-17-8-10-20(11-9-17)25(28)26(21-12-14-32(29,30)15-13-21)22-16-23(31-24(22)18(2)27)19-6-4-3-5-7-19/h3-7,16-17,20-21H,8-15H2,1-2H3
InChIKeyVXQUVDNYFQSOJW-UHFFFAOYSA-N
XLogP5.35
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide (CID 59752385) is N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide is CC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide?
The InChIKey is VXQUVDNYFQSOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S2/c1-17-8-10-20(11-9-17)25(28)26(21-12-14-32(29,30)15-13-21)22-16-23(31-24(22)18(2)27)19-6-4-3-5-7-19/h3-7,16-17,20-21H,8-15H2,1-2H3.
What are the key properties of N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide?
N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide has a molecular weight of 473.66 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-5-phenylthiophen-3-yl)-N-(1,1-dioxothian-4-yl)-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 59752385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).