N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide

C27H33N3O3S — CID 46284563

IUPACN,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(=O)n(CCC(C)C)c(SCC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C27H33N3O3S/c1-18(2)12-14-28-25(32)21-10-11-22-23(16-21)29-27(30(26(22)33)15-13-19(3)4)34-17-24(31)20-8-6-5-7-9-20/h5-11,16,18-19H,12-15,17H2,1-4H3,(H,28,32)
InChIKeyPJUKHHMWAQJARG-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.19
Rot. Bonds11

About N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide

N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide (PubChem CID 46284563) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide.

Molecular Properties

Compound NameN,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
PubChem CID46284563
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(=O)n(CCC(C)C)c(SCC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C27H33N3O3S/c1-18(2)12-14-28-25(32)21-10-11-22-23(16-21)29-27(30(26(22)33)15-13-19(3)4)34-17-24(31)20-8-6-5-7-9-20/h5-11,16,18-19H,12-15,17H2,1-4H3,(H,28,32)
InChIKeyPJUKHHMWAQJARG-UHFFFAOYSA-N
XLogP5.19
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284343
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-(2-phenylethyl)-N-propylquinazoline-7-carboxamide
CID 46284183
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284354
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386
N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713138
3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284545
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284369

Frequently Asked Questions

What is the IUPAC name of N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
The IUPAC name of N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide (CID 46284563) is N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide.
What is the SMILES notation for N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
The canonical SMILES for N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide is CC(C)CCNC(=O)c1ccc2c(=O)n(CCC(C)C)c(SCC(=O)c3ccccc3)nc2c1.
What is the InChIKey of N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
The InChIKey is PJUKHHMWAQJARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-18(2)12-14-28-25(32)21-10-11-22-23(16-21)29-27(30(26(22)33)15-13-19(3)4)34-17-24(31)20-8-6-5-7-9-20/h5-11,16,18-19H,12-15,17H2,1-4H3,(H,28,32).
What are the key properties of N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide is sourced from PubChem (CID 46284563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).