6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H22N2O4S — CID 17377600

IUPAC6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C22H22N2O4S/c25-19(15-8-4-5-9-16(15)22(27)28)24-21-18(20(26)23-14-10-11-14)17(12-29-21)13-6-2-1-3-7-13/h1-7,12,14-16H,8-11H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyHGKGBDROGUSSSG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.91
Rot. Bonds6

About 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 17377600) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID17377600
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C22H22N2O4S/c25-19(15-8-4-5-9-16(15)22(27)28)24-21-18(20(26)23-14-10-11-14)17(12-29-21)13-6-2-1-3-7-13/h1-7,12,14-16H,8-11H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyHGKGBDROGUSSSG-UHFFFAOYSA-N
XLogP3.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705997
(1S,6R)-6-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40559120
(1S,6S)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350067
(1S,6R)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350068
(1R,6S)-6-[[4-(3,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2168531
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
6-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950216
(1S,6R)-6-[[4-(4-methylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526366
6-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377086
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791921
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 17377600) is 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HGKGBDROGUSSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-19(15-8-4-5-9-16(15)22(27)28)24-21-18(20(26)23-14-10-11-14)17(12-29-21)13-6-2-1-3-7-13/h1-7,12,14-16H,8-11H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17377600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).