3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide

C29H25FN4O3S — CID 46284419

IUPAC3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCC(=O)c3c(C)[nH]c4ccccc34)nc2c1
InChIInChI=1S/C29H25FN4O3S/c1-3-13-31-27(36)18-11-12-22-24(14-18)33-29(34(28(22)37)20-8-6-7-19(30)15-20)38-16-25(35)26-17(2)32-23-10-5-4-9-21(23)26/h4-12,14-15,32H,3,13,16H2,1-2H3,(H,31,36)
InChIKeyIFPBQYUZCXSDPD-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.43
Rot. Bonds8

About 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide

3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide (PubChem CID 46284419) has the molecular formula C29H25FN4O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide
PubChem CID46284419
Molecular FormulaC29H25FN4O3S
Molecular Weight528.61 g/mol
Exact Mass528.16
IUPAC Name3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCC(=O)c3c(C)[nH]c4ccccc34)nc2c1
InChIInChI=1S/C29H25FN4O3S/c1-3-13-31-27(36)18-11-12-22-24(14-18)33-29(34(28(22)37)20-8-6-7-19(30)15-20)38-16-25(35)26-17(2)32-23-10-5-4-9-21(23)26/h4-12,14-15,32H,3,13,16H2,1-2H3,(H,31,36)
InChIKeyIFPBQYUZCXSDPD-UHFFFAOYSA-N
XLogP5.43
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide with MolForge

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Related Compounds

3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284471
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284545
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284598
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4813760
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide (CID 46284419) is 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide is CCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCC(=O)c3c(C)[nH]c4ccccc34)nc2c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide?
The InChIKey is IFPBQYUZCXSDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3S/c1-3-13-31-27(36)18-11-12-22-24(14-18)33-29(34(28(22)37)20-8-6-7-19(30)15-20)38-16-25(35)26-17(2)32-23-10-5-4-9-21(23)26/h4-12,14-15,32H,3,13,16H2,1-2H3,(H,31,36).
What are the key properties of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide?
3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide is sourced from PubChem (CID 46284419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).