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

C15H18N4O3S — CID 135729701

IUPACmethyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCCC/N=C(\N)SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C15H18N4O3S/c1-3-6-17-15(16)23-8-12-18-11-7-9(14(21)22-2)4-5-10(11)13(20)19-12/h4-5,7H,3,6,8H2,1-2H3,(H2,16,17)(H,18,19,20)
InChIKeyWKLSOBLGGTUDRI-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.67
Rot. Bonds5

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

methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (PubChem CID 135729701) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
PubChem CID135729701
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Namemethyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCCC/N=C(\N)SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C15H18N4O3S/c1-3-6-17-15(16)23-8-12-18-11-7-9(14(21)22-2)4-5-10(11)13(20)19-12/h4-5,7H,3,6,8H2,1-2H3,(H2,16,17)(H,18,19,20)
InChIKeyWKLSOBLGGTUDRI-UHFFFAOYSA-N
XLogP1.67
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.67
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'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
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 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729720
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
CID 135780451
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729722
methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135616664
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (CID 135729701) is methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is CCC/N=C(\N)SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The InChIKey is WKLSOBLGGTUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-6-17-15(16)23-8-12-18-11-7-9(14(21)22-2)4-5-10(11)13(20)19-12/h4-5,7H,3,6,8H2,1-2H3,(H2,16,17)(H,18,19,20).
What are the key properties of methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 1.67, 5 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'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135729701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).