(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H24N2O4S — CID 27524790

IUPAC(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(N)=O)cc1
InChIInChI=1S/C22H24N2O4S/c1-3-13-8-10-14(11-9-13)17-12(2)29-21(18(17)19(23)25)24-20(26)15-6-4-5-7-16(15)22(27)28/h4-5,8-11,15-16H,3,6-7H2,1-2H3,(H2,23,25)(H,24,26)(H,27,28)/t15-,16+/m1/s1
InChIKeyPVFSCEJMKFTQQV-CVEARBPZSA-N
MW412.51 g/mol
LogP3.99
Rot. Bonds6

About (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 27524790) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID27524790
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(N)=O)cc1
InChIInChI=1S/C22H24N2O4S/c1-3-13-8-10-14(11-9-13)17-12(2)29-21(18(17)19(23)25)24-20(26)15-6-4-5-7-16(15)22(27)28/h4-5,8-11,15-16H,3,6-7H2,1-2H3,(H2,23,25)(H,24,26)(H,27,28)/t15-,16+/m1/s1
InChIKeyPVFSCEJMKFTQQV-CVEARBPZSA-N
XLogP3.99
TPSA109.49 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 ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 27524790) is (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(N)=O)cc1.
What is the InChIKey of (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PVFSCEJMKFTQQV-CVEARBPZSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-13-8-10-14(11-9-13)17-12(2)29-21(18(17)19(23)25)24-20(26)15-6-4-5-7-16(15)22(27)28/h4-5,8-11,15-16H,3,6-7H2,1-2H3,(H2,23,25)(H,24,26)(H,27,28)/t15-,16+/m1/s1.
What are the key properties of (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 412.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27524790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).