3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H31N4O3S+ — CID 4088972

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1
InChIInChI=1S/C23H30N4O3S/c28-21(24-9-11-26-12-14-30-15-13-26)18-6-7-19-20(16-18)25-23(31)27(22(19)29)10-8-17-4-2-1-3-5-17/h4,6-7,16H,1-3,5,8-15H2,(H,24,28)(H,25,31)/p+1
InChIKeyYMEVOAOCNUMWQS-UHFFFAOYSA-O
MW443.59 g/mol
LogP1.59
Rot. Bonds7

About 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4088972) has the molecular formula C23H31N4O3S+ and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4088972
Molecular FormulaC23H31N4O3S+
Molecular Weight443.59 g/mol
Exact Mass443.21
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1
InChIInChI=1S/C23H30N4O3S/c28-21(24-9-11-26-12-14-30-15-13-26)18-6-7-19-20(16-18)25-23(31)27(22(19)29)10-8-17-4-2-1-3-5-17/h4,6-7,16H,1-3,5,8-15H2,(H,24,28)(H,25,31)/p+1
InChIKeyYMEVOAOCNUMWQS-UHFFFAOYSA-O
XLogP1.59
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5075940
3-[2-(cyclohexen-1-yl)ethyl]-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 4133085
3-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091461
3-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4046668
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 4250968
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2224635
N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083973
3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3242678
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109052413

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4088972) is 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCC[NH+]1CCOCC1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is YMEVOAOCNUMWQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O3S/c28-21(24-9-11-26-12-14-30-15-13-26)18-6-7-19-20(16-18)25-23(31)27(22(19)29)10-8-17-4-2-1-3-5-17/h4,6-7,16H,1-3,5,8-15H2,(H,24,28)(H,25,31)/p+1.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4088972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).