2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C29H26N4O4S — CID 46284315

IUPAC2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1
InChIInChI=1S/C29H26N4O4S/c1-17(2)31-27(35)18-8-13-22-25(14-18)32-29(33(28(22)36)19-9-11-20(37-3)12-10-19)38-16-26(34)23-15-30-24-7-5-4-6-21(23)24/h4-15,17,30H,16H2,1-3H3,(H,31,35)
InChIKeyKNYVBKGELIJTKA-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.99
Rot. Bonds8

About 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46284315) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46284315
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1
InChIInChI=1S/C29H26N4O4S/c1-17(2)31-27(35)18-8-13-22-25(14-18)32-29(33(28(22)36)19-9-11-20(37-3)12-10-19)38-16-26(34)23-15-30-24-7-5-4-6-21(23)24/h4-15,17,30H,16H2,1-3H3,(H,31,35)
InChIKeyKNYVBKGELIJTKA-UHFFFAOYSA-N
XLogP4.99
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide with MolForge

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Related Compounds

3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284617
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284325
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284287
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284288
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284599
N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46284477
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284293
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284369
3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284266
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284311
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284269

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46284315) is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is KNYVBKGELIJTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-17(2)31-27(35)18-8-13-22-25(14-18)32-29(33(28(22)36)19-9-11-20(37-3)12-10-19)38-16-26(34)23-15-30-24-7-5-4-6-21(23)24/h4-15,17,30H,16H2,1-3H3,(H,31,35).
What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46284315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).