5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

C30H37N3O4S — CID 58114005

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncccn3)CC2)[C@@H](C)C1
InChIInChI=1S/C30H37N3O4S/c1-19-7-12-24(20(2)17-19)27(34)33(21-8-10-22(11-9-21)37-29-31-15-6-16-32-29)25-18-23(13-14-30(3,4)5)38-26(25)28(35)36/h6-7,15-16,18,20-22,24H,8-12,17H2,1-5H3,(H,35,36)/t20-,21?,22?,24-/m0/s1
InChIKeyMCBUECYEEISDLW-COCTWZSFSA-N
MW535.71 g/mol
LogP6.35
Rot. Bonds6

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 58114005) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
PubChem CID58114005
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncccn3)CC2)[C@@H](C)C1
InChIInChI=1S/C30H37N3O4S/c1-19-7-12-24(20(2)17-19)27(34)33(21-8-10-22(11-9-21)37-29-31-15-6-16-32-29)25-18-23(13-14-30(3,4)5)38-26(25)28(35)36/h6-7,15-16,18,20-22,24H,8-12,17H2,1-5H3,(H,35,36)/t20-,21?,22?,24-/m0/s1
InChIKeyMCBUECYEEISDLW-COCTWZSFSA-N
XLogP6.35
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 58114156
3-[[4-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 50907837
3-[(4-Methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 58114075
3-[(4-Methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
CID 70803368
5-Tert-butyl-3-[[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803436
3-[Cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 70805016
3-[[4-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]-formylamino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 88984960
3-[[4-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]oxycyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 89617192
5-(3,3-Dimethylbut-1-ynyl)-3-[[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 89617294
5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-5-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 11962198
5-(Cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-pyrimidin-2-ylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 11962239
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-2-ylsulfanylcyclohexyl)amino]thiophene-2-carboxylic acid
CID 50905068

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 58114005) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ncccn3)CC2)[C@@H](C)C1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The InChIKey is MCBUECYEEISDLW-COCTWZSFSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-19-7-12-24(20(2)17-19)27(34)33(21-8-10-22(11-9-21)37-29-31-15-6-16-32-29)25-18-23(13-14-30(3,4)5)38-26(25)28(35)36/h6-7,15-16,18,20-22,24H,8-12,17H2,1-5H3,(H,35,36)/t20-,21?,22?,24-/m0/s1.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 535.71 g/mol, XLogP of 6.35, 6 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-[[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-pyrimidin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).