[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate

C28H30ClNO4S — CID 68798183

IUPAC[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)sc2OC(=O)O)C(C)C)CC1
InChIInChI=1S/C28H30ClNO4S/c1-17(2)30(26(31)22-6-4-18(3)5-7-22)24-16-25(35-27(24)34-28(32)33)21-10-8-19(9-11-21)20-12-14-23(29)15-13-20/h8-18,22H,4-7H2,1-3H3,(H,32,33)
InChIKeyJIXGUPQVVPGXNB-UHFFFAOYSA-N
MW512.07 g/mol
LogP8.36
Rot. Bonds6

About [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate

[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68798183) has the molecular formula C28H30ClNO4S and a molecular weight of 512.07 g/mol. Its IUPAC name is [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
PubChem CID68798183
Molecular FormulaC28H30ClNO4S
Molecular Weight512.07 g/mol
Exact Mass511.16
IUPAC Name[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)sc2OC(=O)O)C(C)C)CC1
InChIInChI=1S/C28H30ClNO4S/c1-17(2)30(26(31)22-6-4-18(3)5-7-22)24-16-25(35-27(24)34-28(32)33)21-10-8-19(9-11-21)20-12-14-23(29)15-13-20/h8-18,22H,4-7H2,1-3H3,(H,32,33)
InChIKeyJIXGUPQVVPGXNB-UHFFFAOYSA-N
XLogP8.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate (CID 68798183) is [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)sc2OC(=O)O)C(C)C)CC1.
What is the InChIKey of [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is JIXGUPQVVPGXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO4S/c1-17(2)30(26(31)22-6-4-18(3)5-7-22)24-16-25(35-27(24)34-28(32)33)21-10-8-19(9-11-21)20-12-14-23(29)15-13-20/h8-18,22H,4-7H2,1-3H3,(H,32,33).
What are the key properties of [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate?
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 512.07 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68798183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).