[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate

C15H12N2O2S — CID 136783016

IUPAC[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate
SMILESC/C(=N/OC(=O)c1cc2ccccc2s1)c1cc[nH]c1
InChIInChI=1S/C15H12N2O2S/c1-10(12-6-7-16-9-12)17-19-15(18)14-8-11-4-2-3-5-13(11)20-14/h2-9,16H,1H3/b17-10-
InChIKeyBYPKJFXCYAJWDU-YVLHZVERSA-N
MW284.34 g/mol
LogP3.81
Rot. Bonds3

About [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate

[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate (PubChem CID 136783016) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate
PubChem CID136783016
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate
SMILESC/C(=N/OC(=O)c1cc2ccccc2s1)c1cc[nH]c1
InChIInChI=1S/C15H12N2O2S/c1-10(12-6-7-16-9-12)17-19-15(18)14-8-11-4-2-3-5-13(11)20-14/h2-9,16H,1H3/b17-10-
InChIKeyBYPKJFXCYAJWDU-YVLHZVERSA-N
XLogP3.81
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate
CID 2800137
2-[(6-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid
CID 142699857
2-[(5-fluoro-1H-indol-3-yl)sulfanyl]benzoic acid
CID 142775753
4-(1H-indol-4-ylsulfanyl)benzoic acid
CID 142454134
ethyl 3-(1H-pyrrol-2-yl)-1-benzothiophene-2-carboxylate
CID 134860846
methyl 3-(1H-indol-6-yl)thiophene-2-carboxylate
CID 135054754
methyl 3-(1H-indol-5-ylsulfanyl)thiophene-2-carboxylate
CID 162406023
methyl 4-[2-[4-(6-fluoro-1H-indol-3-yl)-2H-pyridin-1-yl]ethyl]-7H-thieno[2,3-c]pyran-2-carboxylate
CID 10225004
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 16393488
4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 106385416
6-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 106385448
5-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 106385986

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate (CID 136783016) is [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate is C/C(=N/OC(=O)c1cc2ccccc2s1)c1cc[nH]c1.
What is the InChIKey of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate?
The InChIKey is BYPKJFXCYAJWDU-YVLHZVERSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-10(12-6-7-16-9-12)17-19-15(18)14-8-11-4-2-3-5-13(11)20-14/h2-9,16H,1H3/b17-10-.
What are the key properties of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate?
[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 136783016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).