3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H13NO4S3 — CID 77033845

IUPAC3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C=CC(=O)O)s2)s1
InChIInChI=1S/C13H13NO4S3/c1-9-2-7-13(19-9)21(17,18)14-8-11-4-3-10(20-11)5-6-12(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyWCYRWHWSIJQALW-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.69
Rot. Bonds6

About 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77033845) has the molecular formula C13H13NO4S3 and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77033845
Molecular FormulaC13H13NO4S3
Molecular Weight343.45 g/mol
Exact Mass343.00
IUPAC Name3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C=CC(=O)O)s2)s1
InChIInChI=1S/C13H13NO4S3/c1-9-2-7-13(19-9)21(17,18)14-8-11-4-3-10(20-11)5-6-12(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyWCYRWHWSIJQALW-UHFFFAOYSA-N
XLogP2.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 103521687
5-cyano-N-[(5-methylthiophen-2-yl)methyl]thiophene-2-sulfonamide
CID 106268021
3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033969
3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79808756
3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033470
N-[(2-hydroxyphenyl)methyl]-5-methylthiophene-2-sulfonamide
CID 113317180
3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid
CID 65221421
(E)-3-[5-[[(2-methylpyridine-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106754090
N-ethyl-5-methylthiophene-2-sulfonamide
CID 43212959
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 115427424
5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-sulfonamide
CID 132969309

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 77033845) is 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)NCc2ccc(C=CC(=O)O)s2)s1.
What is the InChIKey of 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WCYRWHWSIJQALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S3/c1-9-2-7-13(19-9)21(17,18)14-8-11-4-3-10(20-11)5-6-12(15)16/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 343.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77033845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).