(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid

C14H14O3S3 — CID 6247016

IUPAC(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1cccs1)=C1SCCCCS1
InChIInChI=1S/C14H14O3S3/c15-11(6-5-10-4-3-9-18-10)12(13(16)17)14-19-7-1-2-8-20-14/h3-6,9H,1-2,7-8H2,(H,16,17)/b6-5+
InChIKeyNINXYAFADHDXKV-AATRIKPKSA-N
MW326.46 g/mol
LogP3.89
Rot. Bonds4

About (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid

(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid (PubChem CID 6247016) has the molecular formula C14H14O3S3 and a molecular weight of 326.46 g/mol. Its IUPAC name is (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
PubChem CID6247016
Molecular FormulaC14H14O3S3
Molecular Weight326.46 g/mol
Exact Mass326.01
IUPAC Name(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
SMILESO=C(O)C(C(=O)/C=C/c1cccs1)=C1SCCCCS1
InChIInChI=1S/C14H14O3S3/c15-11(6-5-10-4-3-9-18-10)12(13(16)17)14-19-7-1-2-8-20-14/h3-6,9H,1-2,7-8H2,(H,16,17)/b6-5+
InChIKeyNINXYAFADHDXKV-AATRIKPKSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6012888
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enenitrile
CID 102424252
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylprop-2-enamide
CID 76941528
3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
CID 163168107
(E)-N-(2-hydroxycycloheptyl)-3-thiophen-2-ylprop-2-enamide
CID 113394904
CID 59090948
CID 59090948
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid?
The IUPAC name of (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid (CID 6247016) is (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid.
What is the SMILES notation for (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid?
The canonical SMILES for (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid is O=C(O)C(C(=O)/C=C/c1cccs1)=C1SCCCCS1.
What is the InChIKey of (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid?
The InChIKey is NINXYAFADHDXKV-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14O3S3/c15-11(6-5-10-4-3-9-18-10)12(13(16)17)14-19-7-1-2-8-20-14/h3-6,9H,1-2,7-8H2,(H,16,17)/b6-5+.
What are the key properties of (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid?
(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid has a molecular weight of 326.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid is sourced from PubChem (CID 6247016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).