4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid

C15H22N2O3S — CID 107414198

IUPAC4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCC2CCC(C)C2)c(C(=O)O)c1C
InChIInChI=1S/C15H22N2O3S/c1-8-4-5-11(6-8)7-16-15(20)17-13-12(14(18)19)9(2)10(3)21-13/h8,11H,4-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyBCBJPMAFZHQLOJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.62
Rot. Bonds4

About 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 107414198) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID107414198
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCC2CCC(C)C2)c(C(=O)O)c1C
InChIInChI=1S/C15H22N2O3S/c1-8-4-5-11(6-8)7-16-15(20)17-13-12(14(18)19)9(2)10(3)21-13/h8,11H,4-7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyBCBJPMAFZHQLOJ-UHFFFAOYSA-N
XLogP3.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid (CID 107414198) is 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)NCC2CCC(C)C2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is BCBJPMAFZHQLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-8-4-5-11(6-8)7-16-15(20)17-13-12(14(18)19)9(2)10(3)21-13/h8,11H,4-7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 107414198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).