(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one

C20H15ClO3S2 — CID 154712450

IUPAC(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one
SMILESCCSC1=C(c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C20H15ClO3S2/c1-2-25-20-18(13-4-6-14(21)7-5-13)19(22)17(26-20)10-12-3-8-15-16(9-12)24-11-23-15/h3-10H,2,11H2,1H3/b17-10-
InChIKeyKUBLEQQHQUXKND-YVLHZVERSA-N
MW402.92 g/mol
LogP5.85
Rot. Bonds4

About (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one (PubChem CID 154712450) has the molecular formula C20H15ClO3S2 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one
PubChem CID154712450
Molecular FormulaC20H15ClO3S2
Molecular Weight402.92 g/mol
Exact Mass402.02
IUPAC Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one
SMILESCCSC1=C(c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C20H15ClO3S2/c1-2-25-20-18(13-4-6-14(21)7-5-13)19(22)17(26-20)10-12-3-8-15-16(9-12)24-11-23-15/h3-10H,2,11H2,1H3/b17-10-
InChIKeyKUBLEQQHQUXKND-YVLHZVERSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one?
The IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one (CID 154712450) is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one.
What is the SMILES notation for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one?
The canonical SMILES for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one is CCSC1=C(c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc3c(c2)OCO3)S1.
What is the InChIKey of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one?
The InChIKey is KUBLEQQHQUXKND-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15ClO3S2/c1-2-25-20-18(13-4-6-14(21)7-5-13)19(22)17(26-20)10-12-3-8-15-16(9-12)24-11-23-15/h3-10H,2,11H2,1H3/b17-10-.
What are the key properties of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one?
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one has a molecular weight of 402.92 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one is sourced from PubChem (CID 154712450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).