methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate

C18H16N4O3S — CID 135729673

IUPACmethyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CS/C(N)=N/c3ccccc3)nc2c1
InChIInChI=1S/C18H16N4O3S/c1-25-17(24)11-7-8-13-14(9-11)21-15(22-16(13)23)10-26-18(19)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,20)(H,21,22,23)
InChIKeyXPXSITUHKLBXDJ-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate

methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (PubChem CID 135729673) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
PubChem CID135729673
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Namemethyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CS/C(N)=N/c3ccccc3)nc2c1
InChIInChI=1S/C18H16N4O3S/c1-25-17(24)11-7-8-13-14(9-11)21-15(22-16(13)23)10-26-18(19)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,20)(H,21,22,23)
InChIKeyXPXSITUHKLBXDJ-UHFFFAOYSA-N
XLogP2.59
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
methyl 2-[[N'-[(2R)-6-methylheptan-2-yl]carbamimidoyl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135811872
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729720
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
CID 135729742
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
CID 135780451
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
CID 135997872

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (CID 135729673) is methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CS/C(N)=N/c3ccccc3)nc2c1.
What is the InChIKey of methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The InChIKey is XPXSITUHKLBXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-25-17(24)11-7-8-13-14(9-11)21-15(22-16(13)23)10-26-18(19)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,20)(H,21,22,23).
What are the key properties of methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate has a molecular weight of 368.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135729673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).