5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid

C16H13N3O3S — CID 25023805

IUPAC5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H13N3O3S/c1-19(15(20)13-4-5-14(23-13)16(21)22)9-10-2-3-11-12(8-10)18-7-6-17-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyUTPQOIZMFVCIGX-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.66
Rot. Bonds4

About 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid

5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 25023805) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID25023805
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H13N3O3S/c1-19(15(20)13-4-5-14(23-13)16(21)22)9-10-2-3-11-12(8-10)18-7-6-17-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyUTPQOIZMFVCIGX-UHFFFAOYSA-N
XLogP2.66
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Thiophene derivative, 3i
CID 24857909
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-thiophen-3-yl]-benzoic acid
CID 10524574
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-thiophen-2-yl]-benzoic acid
CID 10572606
3-[(5E)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzoic acid
CID 17599247
N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide
CID 68507500
(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
CID 68507813
N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
CID 68507814
N-methyl-N-(quinoxalin-6-ylmethyl)-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide
CID 68507820
(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
CID 68512045
N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
CID 68512053
3-[Fluoro(quinoxaline-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid
CID 88028395
9-(4-Aminobenzoyl)-12-fluoro-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid
CID 137384641

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid (CID 25023805) is 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid is CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is UTPQOIZMFVCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-19(15(20)13-4-5-14(23-13)16(21)22)9-10-2-3-11-12(8-10)18-7-6-17-11/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid?
5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 327.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25023805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).