N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide

C31H31N5O5S — CID 4660239

IUPACN-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)CCc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C31H31N5O5S/c1-40-26-13-11-20(17-27(26)41-2)15-16-32-29(38)19-42-31-34-25-10-6-4-8-23(25)30(39)36(31)35-28(37)14-12-21-18-33-24-9-5-3-7-22(21)24/h3-11,13,17-18,33H,12,14-16,19H2,1-2H3,(H,32,38)(H,35,37)
InChIKeyBXHJINWQZQKSBM-UHFFFAOYSA-N
MW585.69 g/mol
LogP4.05
Rot. Bonds12

About N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide

N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 4660239) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID4660239
Molecular FormulaC31H31N5O5S
Molecular Weight585.69 g/mol
Exact Mass585.20
IUPAC NameN-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)CCc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C31H31N5O5S/c1-40-26-13-11-20(17-27(26)41-2)15-16-32-29(38)19-42-31-34-25-10-6-4-8-23(25)30(39)36(31)35-28(37)14-12-21-18-33-24-9-5-3-7-22(21)24/h3-11,13,17-18,33H,12,14-16,19H2,1-2H3,(H,32,38)(H,35,37)
InChIKeyBXHJINWQZQKSBM-UHFFFAOYSA-N
XLogP4.05
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4608404
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 42734596
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3437275
4-methoxy-N-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]benzamide
CID 2202378
3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 23883045
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094396
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 4186213
N-[2-(1H-indol-3-yl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 17417102
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 55659713

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide (CID 4660239) is N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide is COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2NC(=O)CCc2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is BXHJINWQZQKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-40-26-13-11-20(17-27(26)41-2)15-16-32-29(38)19-42-31-34-25-10-6-4-8-23(25)30(39)36(31)35-28(37)14-12-21-18-33-24-9-5-3-7-22(21)24/h3-11,13,17-18,33H,12,14-16,19H2,1-2H3,(H,32,38)(H,35,37).
What are the key properties of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide?
N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 585.69 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 4660239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).