(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride

C17H13ClN2O3S — CID 155343283

IUPAC(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1cc2cc(NC(=O)c3ccccn3)ccc2s1
InChIInChI=1S/C17H12N2O3S.ClH/c20-16(21)7-5-13-10-11-9-12(4-6-15(11)23-13)19-17(22)14-3-1-2-8-18-14;/h1-10H,(H,19,22)(H,20,21);1H/b7-5+;
InChIKeyZCARAUCPDXHHSP-GZOLSCHFSA-N
MW360.82 g/mol
LogP4.07
Rot. Bonds4

About (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride

(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride (PubChem CID 155343283) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride
PubChem CID155343283
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1cc2cc(NC(=O)c3ccccn3)ccc2s1
InChIInChI=1S/C17H12N2O3S.ClH/c20-16(21)7-5-13-10-11-9-12(4-6-15(11)23-13)19-17(22)14-3-1-2-8-18-14;/h1-10H,(H,19,22)(H,20,21);1H/b7-5+;
InChIKeyZCARAUCPDXHHSP-GZOLSCHFSA-N
XLogP4.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride (CID 155343283) is (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1cc2cc(NC(=O)c3ccccn3)ccc2s1.
What is the InChIKey of (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride?
The InChIKey is ZCARAUCPDXHHSP-GZOLSCHFSA-N. The full InChI is InChI=1S/C17H12N2O3S.ClH/c20-16(21)7-5-13-10-11-9-12(4-6-15(11)23-13)19-17(22)14-3-1-2-8-18-14;/h1-10H,(H,19,22)(H,20,21);1H/b7-5+;.
What are the key properties of (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride?
(E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 360.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(pyridine-2-carbonylamino)-1-benzothiophen-2-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 155343283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).