(2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one

C19H11ClOS — CID 155513584

IUPAC(2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C\c2ccc3ccccc3c2)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H11ClOS/c20-15-7-8-17-16(11-15)19(21)18(22-17)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-11H/b18-10+
InChIKeyNURRQYYLGXDPMX-VCHYOVAHSA-N
MW322.82 g/mol
LogP5.82
Rot. Bonds1

About (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one

(2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one (PubChem CID 155513584) has the molecular formula C19H11ClOS and a molecular weight of 322.82 g/mol. Its IUPAC name is (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one
PubChem CID155513584
Molecular FormulaC19H11ClOS
Molecular Weight322.82 g/mol
Exact Mass322.02
IUPAC Name(2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1/C(=C\c2ccc3ccccc3c2)Sc2ccc(Cl)cc21
InChIInChI=1S/C19H11ClOS/c20-15-7-8-17-16(11-15)19(21)18(22-17)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-11H/b18-10+
InChIKeyNURRQYYLGXDPMX-VCHYOVAHSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one?
The IUPAC name of (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one (CID 155513584) is (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one is O=C1/C(=C\c2ccc3ccccc3c2)Sc2ccc(Cl)cc21.
What is the InChIKey of (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one?
The InChIKey is NURRQYYLGXDPMX-VCHYOVAHSA-N. The full InChI is InChI=1S/C19H11ClOS/c20-15-7-8-17-16(11-15)19(21)18(22-17)10-12-5-6-13-3-1-2-4-14(13)9-12/h1-11H/b18-10+.
What are the key properties of (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one?
(2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one has a molecular weight of 322.82 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-(naphthalen-2-ylmethylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 155513584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).