methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

C20H27N3O4S — CID 7957588

IUPACmethyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCCN(CC)C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C20H27N3O4S/c1-6-22(7-2)17(24)12-28-20-21-16-10-14(19(26)27-5)8-9-15(16)18(25)23(20)11-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3
InChIKeyKYGHQNQWAPEPNP-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.80
Rot. Bonds8

About methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 7957588) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
PubChem CID7957588
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Namemethyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCCN(CC)C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C20H27N3O4S/c1-6-22(7-2)17(24)12-28-20-21-16-10-14(19(26)27-5)8-9-15(16)18(25)23(20)11-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3
InChIKeyKYGHQNQWAPEPNP-UHFFFAOYSA-N
XLogP2.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592
N,N-diethyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432178
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazoline-7-carboxylate
CID 7957636
methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 7848968
methyl 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
methyl 2-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 42895373
methyl 2-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948460
methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948455
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957610
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (CID 7957588) is methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is CCN(CC)C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C.
What is the InChIKey of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is KYGHQNQWAPEPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-6-22(7-2)17(24)12-28-20-21-16-10-14(19(26)27-5)8-9-15(16)18(25)23(20)11-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3.
What are the key properties of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7957588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).