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

C27H35N3O4S — CID 58114043

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2ncccn2)CC1
InChIInChI=1S/C27H35N3O4S/c1-18-7-9-20(10-8-18)24(31)30(19(2)12-16-34-26-28-14-6-15-29-26)22-17-21(11-13-27(3,4)5)35-23(22)25(32)33/h6,14-15,17-20H,7-10,12,16H2,1-5H3,(H,32,33)/t18?,19-,20?/m0/s1
InChIKeyJIMBKAVWHTWXQJ-GPJFCIFZSA-N
MW497.66 g/mol
LogP5.65
Rot. Bonds8

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 58114043) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
PubChem CID58114043
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2ncccn2)CC1
InChIInChI=1S/C27H35N3O4S/c1-18-7-9-20(10-8-18)24(31)30(19(2)12-16-34-26-28-14-6-15-29-26)22-17-21(11-13-27(3,4)5)35-23(22)25(32)33/h6,14-15,17-20H,7-10,12,16H2,1-5H3,(H,32,33)/t18?,19-,20?/m0/s1
InChIKeyJIMBKAVWHTWXQJ-GPJFCIFZSA-N
XLogP5.65
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (CID 58114043) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2ncccn2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is JIMBKAVWHTWXQJ-GPJFCIFZSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-18-7-9-20(10-8-18)24(31)30(19(2)12-16-34-26-28-14-6-15-29-26)22-17-21(11-13-27(3,4)5)35-23(22)25(32)33/h6,14-15,17-20H,7-10,12,16H2,1-5H3,(H,32,33)/t18?,19-,20?/m0/s1.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 497.66 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).