(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

C17H16OS — CID 2697286

IUPAC(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESCc1cc(C)c2c(c1)C(=O)/C(=C\c1cccs1)CC2
InChIInChI=1S/C17H16OS/c1-11-8-12(2)15-6-5-13(17(18)16(15)9-11)10-14-4-3-7-19-14/h3-4,7-10H,5-6H2,1-2H3/b13-10-
InChIKeyNFQGZCLZRLYYQI-RAXLEYEMSA-N
MW268.38 g/mol
LogP4.58
Rot. Bonds1

About (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 2697286) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID2697286
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESCc1cc(C)c2c(c1)C(=O)/C(=C\c1cccs1)CC2
InChIInChI=1S/C17H16OS/c1-11-8-12(2)15-6-5-13(17(18)16(15)9-11)10-14-4-3-7-19-14/h3-4,7-10H,5-6H2,1-2H3/b13-10-
InChIKeyNFQGZCLZRLYYQI-RAXLEYEMSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 2697286) is (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is Cc1cc(C)c2c(c1)C(=O)/C(=C\c1cccs1)CC2.
What is the InChIKey of (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is NFQGZCLZRLYYQI-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H16OS/c1-11-8-12(2)15-6-5-13(17(18)16(15)9-11)10-14-4-3-7-19-14/h3-4,7-10H,5-6H2,1-2H3/b13-10-.
What are the key properties of (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 268.38 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2697286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).