3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C24H34N2O4S — CID 56597566

IUPAC3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)C(=O)N(C)C)CC1
InChIInChI=1S/C24H34N2O4S/c1-15-8-10-17(11-9-15)22(28)26(16(2)21(27)25(6)7)19-14-18(12-13-24(3,4)5)31-20(19)23(29)30/h14-17H,8-11H2,1-7H3,(H,29,30)/t15?,16-,17?/m0/s1
InChIKeyRAKYDVBRKIRGQA-CGZBRXJRSA-N
MW446.61 g/mol
LogP4.48
Rot. Bonds5

About 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56597566) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID56597566
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)C(=O)N(C)C)CC1
InChIInChI=1S/C24H34N2O4S/c1-15-8-10-17(11-9-15)22(28)26(16(2)21(27)25(6)7)19-14-18(12-13-24(3,4)5)31-20(19)23(29)30/h14-17H,8-11H2,1-7H3,(H,29,30)/t15?,16-,17?/m0/s1
InChIKeyRAKYDVBRKIRGQA-CGZBRXJRSA-N
XLogP4.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 56597566) is 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)C(=O)N(C)C)CC1.
What is the InChIKey of 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is RAKYDVBRKIRGQA-CGZBRXJRSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-15-8-10-17(11-9-15)22(28)26(16(2)21(27)25(6)7)19-14-18(12-13-24(3,4)5)31-20(19)23(29)30/h14-17H,8-11H2,1-7H3,(H,29,30)/t15?,16-,17?/m0/s1.
What are the key properties of 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 446.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56597566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).