N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide

C28H30N4O4S — CID 46284477

IUPACN-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O
InChIInChI=1S/C28H30N4O4S/c1-36-14-13-32-27(35)21-12-11-18(26(34)30-19-7-3-2-4-8-19)15-24(21)31-28(32)37-17-25(33)22-16-29-23-10-6-5-9-20(22)23/h5-6,9-12,15-16,19,29H,2-4,7-8,13-14,17H2,1H3,(H,30,34)
InChIKeyKRGFIKRNCBQJCJ-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.56
Rot. Bonds9

About N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide

N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284477) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284477
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC NameN-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O
InChIInChI=1S/C28H30N4O4S/c1-36-14-13-32-27(35)21-12-11-18(26(34)30-19-7-3-2-4-8-19)15-24(21)31-28(32)37-17-25(33)22-16-29-23-10-6-5-9-20(22)23/h5-6,9-12,15-16,19,29H,2-4,7-8,13-14,17H2,1H3,(H,30,34)
InChIKeyKRGFIKRNCBQJCJ-UHFFFAOYSA-N
XLogP4.56
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284315
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
methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
CID 46284165
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
CID 22333625
3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2089345
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 46284504
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55323809
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 4041404
3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284545

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (CID 46284477) is N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide is COCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O.
What is the InChIKey of N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is KRGFIKRNCBQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-36-14-13-32-27(35)21-12-11-18(26(34)30-19-7-3-2-4-8-19)15-24(21)31-28(32)37-17-25(33)22-16-29-23-10-6-5-9-20(22)23/h5-6,9-12,15-16,19,29H,2-4,7-8,13-14,17H2,1H3,(H,30,34).
What are the key properties of N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).