(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H24N2O4S — CID 27524746

IUPAC(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-3-15-13(2)29-21(18(15)20(26)23-14-9-5-4-6-10-14)24-19(25)16-11-7-8-12-17(16)22(27)28/h4-10,16-17H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m1/s1
InChIKeyIKEGSCASKFINEB-IAGOWNOFSA-N
MW412.51 g/mol
LogP4.48
Rot. Bonds6

About (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 27524746) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID27524746
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-3-15-13(2)29-21(18(15)20(26)23-14-9-5-4-6-10-14)24-19(25)16-11-7-8-12-17(16)22(27)28/h4-10,16-17H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m1/s1
InChIKeyIKEGSCASKFINEB-IAGOWNOFSA-N
XLogP4.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.48
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

(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377477
(1S,6R)-6-[[3-(phenylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528524
2-[[4-ethyl-3-[(2-methoxyphenyl)carbamoyl]-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377236
(1R,6R)-6-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312305
4-ethyl-5-methyl-2-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiophene-3-carboxamide
CID 898789
(1S,6R)-6-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525998
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522733
(1S,6R)-6-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528429
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 27524746) is (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1.
What is the InChIKey of (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IKEGSCASKFINEB-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-15-13(2)29-21(18(15)20(26)23-14-9-5-4-6-10-14)24-19(25)16-11-7-8-12-17(16)22(27)28/h4-10,16-17H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m1/s1.
What are the key properties of (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 412.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27524746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).