3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C13H13N3O3S2 — CID 77059672

IUPAC3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCc1nnsc1C(=O)NCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C13H13N3O3S2/c1-2-10-12(21-16-15-10)13(19)14-6-9-5-8(7-20-9)3-4-11(17)18/h3-5,7H,2,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyDXORLCULFWYJJW-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.19
Rot. Bonds6

About 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77059672) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77059672
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCc1nnsc1C(=O)NCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C13H13N3O3S2/c1-2-10-12(21-16-15-10)13(19)14-6-9-5-8(7-20-9)3-4-11(17)18/h3-5,7H,2,6H2,1H3,(H,14,19)(H,17,18)
InChIKeyDXORLCULFWYJJW-UHFFFAOYSA-N
XLogP2.19
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 77059672) is 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CCc1nnsc1C(=O)NCc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is DXORLCULFWYJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-2-10-12(21-16-15-10)13(19)14-6-9-5-8(7-20-9)3-4-11(17)18/h3-5,7H,2,6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77059672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).