cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C21H22N2O5S — CID 27524898

IUPACcis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)c2ccsc2NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C21H22N2O5S/c1-12(24)13-5-4-6-14(11-13)22-19(26)17-9-10-29-20(17)23-18(25)15-7-2-3-8-16(15)21(27)28/h4-6,9-11,15-16H,2-3,7-8H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16+/m1/s1
InChIKeyKPKVUUNAYPISBG-CVEARBPZSA-N
MW414.48 g/mol
LogP4.03
Rot. Bonds6

About cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27524898) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27524898
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namecis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)c2ccsc2NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C21H22N2O5S/c1-12(24)13-5-4-6-14(11-13)22-19(26)17-9-10-29-20(17)23-18(25)15-7-2-3-8-16(15)21(27)28/h4-6,9-11,15-16H,2-3,7-8H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16+/m1/s1
InChIKeyKPKVUUNAYPISBG-CVEARBPZSA-N
XLogP4.03
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377605
trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525315
cis-(1R,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525313
trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27518356
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314181
trans-(1R,2R)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314180
trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623444
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
2-[(3-carbamoylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977967
N-(3-acetylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013625
trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520540

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27524898) is cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CC(=O)c1cccc(NC(=O)c2ccsc2NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KPKVUUNAYPISBG-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-12(24)13-5-4-6-14(11-13)22-19(26)17-9-10-29-20(17)23-18(25)15-7-2-3-8-16(15)21(27)28/h4-6,9-11,15-16H,2-3,7-8H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27524898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).