4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid

C14H18N2O4S — CID 114915014

IUPAC4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)CCNC(=O)C1CC1C
InChIInChI=1S/C14H18N2O4S/c1-7-5-9(7)13(18)15-4-3-10(17)16-11-8(2)6-21-12(11)14(19)20/h6-7,9H,3-5H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyUVXGHWRFCHBRFC-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.86
Rot. Bonds6

About 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid

4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid (PubChem CID 114915014) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid
PubChem CID114915014
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)CCNC(=O)C1CC1C
InChIInChI=1S/C14H18N2O4S/c1-7-5-9(7)13(18)15-4-3-10(17)16-11-8(2)6-21-12(11)14(19)20/h6-7,9H,3-5H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyUVXGHWRFCHBRFC-UHFFFAOYSA-N
XLogP1.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid (CID 114915014) is 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)CCNC(=O)C1CC1C.
What is the InChIKey of 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is UVXGHWRFCHBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-7-5-9(7)13(18)15-4-3-10(17)16-11-8(2)6-21-12(11)14(19)20/h6-7,9H,3-5H2,1-2H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid?
4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 114915014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).