(3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one

C16H13NO2S2 — CID 135538594

IUPAC(3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one
SMILESO=C1C[C@@H](c2cccs2)SC(=N\c2ccccc2)/C1=C/O
InChIInChI=1S/C16H13NO2S2/c18-10-12-13(19)9-15(14-7-4-8-20-14)21-16(12)17-11-5-2-1-3-6-11/h1-8,10,15,18H,9H2/b12-10+,17-16-/t15-/m0/s1
InChIKeyDQFYKTGMXLHPEW-FHKBERKFSA-N
MW315.42 g/mol
LogP4.67
Rot. Bonds2

About (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one

(3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one (PubChem CID 135538594) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one.

Molecular Properties

Compound Name(3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one
PubChem CID135538594
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name(3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one
SMILESO=C1C[C@@H](c2cccs2)SC(=N\c2ccccc2)/C1=C/O
InChIInChI=1S/C16H13NO2S2/c18-10-12-13(19)9-15(14-7-4-8-20-14)21-16(12)17-11-5-2-1-3-6-11/h1-8,10,15,18H,9H2/b12-10+,17-16-/t15-/m0/s1
InChIKeyDQFYKTGMXLHPEW-FHKBERKFSA-N
XLogP4.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione
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CID 97034968
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CID 150934673
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 82394638
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
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4-thiophen-2-yl-1,3-oxazolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one?
The IUPAC name of (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one (CID 135538594) is (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one.
What is the SMILES notation for (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one?
The canonical SMILES for (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one is O=C1C[C@@H](c2cccs2)SC(=N\c2ccccc2)/C1=C/O.
What is the InChIKey of (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one?
The InChIKey is DQFYKTGMXLHPEW-FHKBERKFSA-N. The full InChI is InChI=1S/C16H13NO2S2/c18-10-12-13(19)9-15(14-7-4-8-20-14)21-16(12)17-11-5-2-1-3-6-11/h1-8,10,15,18H,9H2/b12-10+,17-16-/t15-/m0/s1.
What are the key properties of (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one?
(3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one has a molecular weight of 315.42 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S)-3-(hydroxymethylidene)-2-phenylimino-6-thiophen-2-ylthian-4-one is sourced from PubChem (CID 135538594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).