1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

C11H11N5O4S — CID 62053689

IUPAC1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C11H11N5O4S/c1-5-8(11(19)20)14-15-16(5)4-7(17)13-10-6(9(12)18)2-3-21-10/h2-3H,4H2,1H3,(H2,12,18)(H,13,17)(H,19,20)
InChIKeyTVLVEWMQJSMHPX-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.08
Rot. Bonds5

About 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62053689) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62053689
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C11H11N5O4S/c1-5-8(11(19)20)14-15-16(5)4-7(17)13-10-6(9(12)18)2-3-21-10/h2-3H,4H2,1H3,(H2,12,18)(H,13,17)(H,19,20)
InChIKeyTVLVEWMQJSMHPX-UHFFFAOYSA-N
XLogP0.08
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 62053689) is 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is TVLVEWMQJSMHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c1-5-8(11(19)20)14-15-16(5)4-7(17)13-10-6(9(12)18)2-3-21-10/h2-3H,4H2,1H3,(H2,12,18)(H,13,17)(H,19,20).
What are the key properties of 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).