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

C21H29N3O4S — CID 7957592

IUPACmethyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)NCCC(C)C)nc2c1
InChIInChI=1S/C21H29N3O4S/c1-13(2)8-9-22-18(25)12-29-21-23-17-10-15(20(27)28-5)6-7-16(17)19(26)24(21)11-14(3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3,(H,22,25)
InChIKeyUNNKYOFYQWPGRO-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.09
Rot. Bonds9

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

methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 7957592) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
PubChem CID7957592
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Namemethyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)NCCC(C)C)nc2c1
InChIInChI=1S/C21H29N3O4S/c1-13(2)8-9-22-18(25)12-29-21-23-17-10-15(20(27)28-5)6-7-16(17)19(26)24(21)11-14(3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3,(H,22,25)
InChIKeyUNNKYOFYQWPGRO-UHFFFAOYSA-N
XLogP3.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(3-methylbutylamino)-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-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957588
methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 7848968
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
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-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948455
methyl 2-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948460
methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
CID 8948465
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (CID 7957592) is methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)NCCC(C)C)nc2c1.
What is the InChIKey of methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is UNNKYOFYQWPGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-13(2)8-9-22-18(25)12-29-21-23-17-10-15(20(27)28-5)6-7-16(17)19(26)24(21)11-14(3)4/h6-7,10,13-14H,8-9,11-12H2,1-5H3,(H,22,25).
What are the key properties of methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7957592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).