sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate

C25H30NNaO4S — CID 53318955

IUPACsodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C2CCC(O)CC2)CC1.[Na+]
InChIInChI=1S/C25H31NO4S.Na/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17;/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30);/q;+1/p-1
InChIKeySSERCMQZZYTNBY-UHFFFAOYSA-M
MW463.58 g/mol
LogP1.25
Rot. Bonds5

About sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate

sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 53318955) has the molecular formula C25H30NNaO4S and a molecular weight of 463.58 g/mol. Its IUPAC name is sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID53318955
Molecular FormulaC25H30NNaO4S
Molecular Weight463.58 g/mol
Exact Mass463.18
IUPAC Namesodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C2CCC(O)CC2)CC1.[Na+]
InChIInChI=1S/C25H31NO4S.Na/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17;/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30);/q;+1/p-1
InChIKeySSERCMQZZYTNBY-UHFFFAOYSA-M
XLogP1.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

VX-222
CID 24798764
3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid
CID 503536
3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
3-[(2r)-2-Cyclohexyl-5-Oxopyrrolidin-1-Yl]-5-Phenylthiophene-2-Carboxylic Acid
CID 77620546
3-[(4-Hydroxy-cyclohexyl)-(4-methyl-cyclohexanecarbonyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 10455984
VCH-916 free acid(1200133-34-1 free base)
CID 11963194
5-(5-Hydroxy-3,3-dimethyl-pent-1-ynyl)-3-{(4-methyl-cyclohexanecarbonyl)-[4-(tetrahydro-furan-3-yloxy)-cyclohexyl]-amino}-thiophene-2-carboxylic acid
CID 50905947
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50906148
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50906797
5-(3,3-Dimethylbut-1-ynyl)-3-[[(4-hydroxycyclohexyl)-methyl-amino]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 53330512
3-[(2S)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 56644575
3-(2-Cyclohexyl-6-oxopiperidin-1-yl)-5-phenylthiophene-2-carboxylic acid
CID 56644784

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate (CID 53318955) is sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C2CCC(O)CC2)CC1.[Na+].
What is the InChIKey of sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is SSERCMQZZYTNBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31NO4S.Na/c1-16-7-9-18(10-8-16)24(28)26(19-11-13-20(27)14-12-19)21-15-22(31-23(21)25(29)30)17-5-3-2-4-6-17;/h2-6,15-16,18-20,27H,7-14H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate?
sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 53318955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).