4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid

C12H16N2O4S2 — CID 63114672

IUPAC4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N2CCS(=O)CC2)c(C(=O)O)c1C
InChIInChI=1S/C12H16N2O4S2/c1-7-8(2)19-10(9(7)11(15)16)13-12(17)14-3-5-20(18)6-4-14/h3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyCKPBMNLYYWVPDQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.66
Rot. Bonds2

About 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 63114672) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID63114672
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N2CCS(=O)CC2)c(C(=O)O)c1C
InChIInChI=1S/C12H16N2O4S2/c1-7-8(2)19-10(9(7)11(15)16)13-12(17)14-3-5-20(18)6-4-14/h3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyCKPBMNLYYWVPDQ-UHFFFAOYSA-N
XLogP1.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 63113547
2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 104959521
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 114679422
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[(3-methoxypiperidine-1-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 102961703
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107854026
4,5-dimethyl-2-(morpholin-4-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83026574
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113965
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid (CID 63114672) is 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)N2CCS(=O)CC2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is CKPBMNLYYWVPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-7-8(2)19-10(9(7)11(15)16)13-12(17)14-3-5-20(18)6-4-14/h3-6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).