2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

C12H16N2O3S — CID 82880603

IUPAC2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C2(C)CCCS2)c1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7-9(10(15)16)8(6-13-7)14-11(17)12(2)4-3-5-18-12/h6,13H,3-5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyQNMLYXJFMGMBIC-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.25
Rot. Bonds3

About 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (PubChem CID 82880603) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
PubChem CID82880603
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C2(C)CCCS2)c1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7-9(10(15)16)8(6-13-7)14-11(17)12(2)4-3-5-18-12/h6,13H,3-5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyQNMLYXJFMGMBIC-UHFFFAOYSA-N
XLogP2.25
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (CID 82880603) is 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)C2(C)CCCS2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The InChIKey is QNMLYXJFMGMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7-9(10(15)16)8(6-13-7)14-11(17)12(2)4-3-5-18-12/h6,13H,3-5H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylthiolane-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82880603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).