N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide

C27H29N3O4S — CID 46284253

IUPACN-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C27H29N3O4S/c31-24(18-7-2-1-3-8-18)17-35-27-29-23-15-19(25(32)28-20-9-4-5-10-20)12-13-22(23)26(33)30(27)16-21-11-6-14-34-21/h1-3,7-8,12-13,15,20-21H,4-6,9-11,14,16-17H2,(H,28,32)
InChIKeyCKQAZBNDNCWMSD-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.22
Rot. Bonds8

About N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide

N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide (PubChem CID 46284253) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
PubChem CID46284253
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C27H29N3O4S/c31-24(18-7-2-1-3-8-18)17-35-27-29-23-15-19(25(32)28-20-9-4-5-10-20)12-13-22(23)26(33)30(27)16-21-11-6-14-34-21/h1-3,7-8,12-13,15,20-21H,4-6,9-11,14,16-17H2,(H,28,32)
InChIKeyCKQAZBNDNCWMSD-UHFFFAOYSA-N
XLogP4.22
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 98287606
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92694693
3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 98260586
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42584878
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide?
The IUPAC name of N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide (CID 46284253) is N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide?
The canonical SMILES for N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide is O=C(CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide?
The InChIKey is CKQAZBNDNCWMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c31-24(18-7-2-1-3-8-18)17-35-27-29-23-15-19(25(32)28-20-9-4-5-10-20)12-13-22(23)26(33)30(27)16-21-11-6-14-34-21/h1-3,7-8,12-13,15,20-21H,4-6,9-11,14,16-17H2,(H,28,32).
What are the key properties of N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide?
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide is sourced from PubChem (CID 46284253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).