6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H20N2O5S — CID 17377605

IUPAC6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)c2ccsc2NC(=O)C2CC=CCC2C(=O)O)c1
InChIInChI=1S/C21H20N2O5S/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/h2-6,9-11,15-16H,7-8H2,1H3,(H,22,26)(H,23,25)(H,27,28)
InChIKeyNBCMBGKHRJMGEP-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.81
Rot. Bonds6

About 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 17377605) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID17377605
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)c2ccsc2NC(=O)C2CC=CCC2C(=O)O)c1
InChIInChI=1S/C21H20N2O5S/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/h2-6,9-11,15-16H,7-8H2,1H3,(H,22,26)(H,23,25)(H,27,28)
InChIKeyNBCMBGKHRJMGEP-UHFFFAOYSA-N
XLogP3.81
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27524898
(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312895
(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599038
6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377567
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
cis-(1R,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525313
trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525315
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
2-[(3-acetamidobenzoyl)amino]thiophene-3-carboxylic acid
CID 43171537
2-acetamido-N-phenylthiophene-3-carboxamide
CID 901593
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 17377605) is 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)c1cccc(NC(=O)c2ccsc2NC(=O)C2CC=CCC2C(=O)O)c1.
What is the InChIKey of 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NBCMBGKHRJMGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/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/h2-6,9-11,15-16H,7-8H2,1H3,(H,22,26)(H,23,25)(H,27,28).
What are the key properties of 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).