(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C13H14N2OS — CID 2331366

IUPAC(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2cccs2)N=C2CCCCCN12
InChIInChI=1S/C13H14N2OS/c16-13-11(9-10-5-4-8-17-10)14-12-6-2-1-3-7-15(12)13/h4-5,8-9H,1-3,6-7H2/b11-9-
InChIKeyPAPOWTPPVPBJOI-LUAWRHEFSA-N
MW246.33 g/mol
LogP2.90
Rot. Bonds1

About (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 2331366) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID2331366
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2cccs2)N=C2CCCCCN12
InChIInChI=1S/C13H14N2OS/c16-13-11(9-10-5-4-8-17-10)14-12-6-2-1-3-7-15(12)13/h4-5,8-9H,1-3,6-7H2/b11-9-
InChIKeyPAPOWTPPVPBJOI-LUAWRHEFSA-N
XLogP2.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 2331366) is (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C/c2cccs2)N=C2CCCCCN12.
What is the InChIKey of (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is PAPOWTPPVPBJOI-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-13-11(9-10-5-4-8-17-10)14-12-6-2-1-3-7-15(12)13/h4-5,8-9H,1-3,6-7H2/b11-9-.
What are the key properties of (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 246.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2331366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).