2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid

C18H22N2O3S — CID 138746228

IUPAC2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESC=C(CC(CC)CC)SCc1nc2cc(C(=O)O)ccc2c(=O)[nH]1
InChIInChI=1S/C18H22N2O3S/c1-4-12(5-2)8-11(3)24-10-16-19-15-9-13(18(22)23)6-7-14(15)17(21)20-16/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyHNKQLJULPSCQCZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.19
Rot. Bonds8

About 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid

2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 138746228) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
PubChem CID138746228
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESC=C(CC(CC)CC)SCc1nc2cc(C(=O)O)ccc2c(=O)[nH]1
InChIInChI=1S/C18H22N2O3S/c1-4-12(5-2)8-11(3)24-10-16-19-15-9-13(18(22)23)6-7-14(15)17(21)20-16/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyHNKQLJULPSCQCZ-UHFFFAOYSA-N
XLogP4.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135833221
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
CID 135711228
4-oxo-2-(quinolin-8-ylmethyl)-3H-quinazoline-7-carboxylic acid
CID 135833192
2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135743720
methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135811872
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 2-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136674397
methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135767801
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
The IUPAC name of 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid (CID 138746228) is 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid is C=C(CC(CC)CC)SCc1nc2cc(C(=O)O)ccc2c(=O)[nH]1.
What is the InChIKey of 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
The InChIKey is HNKQLJULPSCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-12(5-2)8-11(3)24-10-16-19-15-9-13(18(22)23)6-7-14(15)17(21)20-16/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 138746228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).