3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid

C17H18N2O3S — CID 78206878

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid
SMILESO=C(O)C1=CC2=NC(=S)N(CCC3=CCCCC3)C(=O)C2C=C1
InChIInChI=1S/C17H18N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h4,6-7,10,13H,1-3,5,8-9H2,(H,21,22)
InChIKeyPNXJTXSGLUOEMQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.64
Rot. Bonds4

About 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid

3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid (PubChem CID 78206878) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid
PubChem CID78206878
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid
SMILESO=C(O)C1=CC2=NC(=S)N(CCC3=CCCCC3)C(=O)C2C=C1
InChIInChI=1S/C17H18N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h4,6-7,10,13H,1-3,5,8-9H2,(H,21,22)
InChIKeyPNXJTXSGLUOEMQ-UHFFFAOYSA-N
XLogP2.64
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid (CID 78206878) is 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid is O=C(O)C1=CC2=NC(=S)N(CCC3=CCCCC3)C(=O)C2C=C1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid?
The InChIKey is PNXJTXSGLUOEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h4,6-7,10,13H,1-3,5,8-9H2,(H,21,22).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid?
3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid is sourced from PubChem (CID 78206878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).