4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid

C13H17NO4S — CID 66255664

IUPAC4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCc1cc(C(=O)NC2COCC2(C)C(=O)O)sc1C
InChIInChI=1S/C13H17NO4S/c1-7-4-9(19-8(7)2)11(15)14-10-5-18-6-13(10,3)12(16)17/h4,10H,5-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyPIZNZXBYYXLEBR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.58
Rot. Bonds3

About 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66255664) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66255664
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCc1cc(C(=O)NC2COCC2(C)C(=O)O)sc1C
InChIInChI=1S/C13H17NO4S/c1-7-4-9(19-8(7)2)11(15)14-10-5-18-6-13(10,3)12(16)17/h4,10H,5-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyPIZNZXBYYXLEBR-UHFFFAOYSA-N
XLogP1.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-benzothiophene-2-carbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66254333
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82759937
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 107675005
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81472353
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81323538
3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66255670
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
3-methyl-4-(1,3-thiazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 66257204
4-[(3,5-dimethylphenyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66251119
4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254705

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid (CID 66255664) is 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid is Cc1cc(C(=O)NC2COCC2(C)C(=O)O)sc1C.
What is the InChIKey of 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is PIZNZXBYYXLEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-7-4-9(19-8(7)2)11(15)14-10-5-18-6-13(10,3)12(16)17/h4,10H,5-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66255664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).