5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid

C22H29NO3S — CID 71269874

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H29NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h7,13-14,16H,8-10H2,1-6H3,(H,25,26)/t16-/m1/s1
InChIKeyROBDSNMSYRMPCA-MRXNPFEDSA-N
MW387.55 g/mol
LogP5.33
Rot. Bonds4

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 71269874) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID71269874
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H29NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h7,13-14,16H,8-10H2,1-6H3,(H,25,26)/t16-/m1/s1
InChIKeyROBDSNMSYRMPCA-MRXNPFEDSA-N
XLogP5.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Gs-9669
CID 53259022
3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid
CID 503536
VX-222
CID 24798764
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}thiophene-2-Carboxylic Acid
CID 11653976
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{2,2-Dimethyl-1-[(Trans-4-Methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-Carboxylic Acid
CID 53329477
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
5-(3-Methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 11610492
VCH-916 free acid(1200133-34-1 free base)
CID 11963194
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 24988613
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid (CID 71269874) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid is CC1=CC[C@@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is ROBDSNMSYRMPCA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h7,13-14,16H,8-10H2,1-6H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 387.55 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S)-4-methylcyclohex-3-ene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71269874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).