3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C27H34N4O5S — CID 23883045

IUPAC3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H34N4O5S/c1-5-18(2)29-25(33)17-37-27-30-21-9-7-6-8-20(21)26(34)31(27)15-13-24(32)28-14-12-19-10-11-22(35-3)23(16-19)36-4/h6-11,16,18H,5,12-15,17H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyVQVYFKJZOIFJBW-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.17
Rot. Bonds13

About 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 23883045) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID23883045
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H34N4O5S/c1-5-18(2)29-25(33)17-37-27-30-21-9-7-6-8-20(21)26(34)31(27)15-13-24(32)28-14-12-19-10-11-22(35-3)23(16-19)36-4/h6-11,16,18H,5,12-15,17H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyVQVYFKJZOIFJBW-UHFFFAOYSA-N
XLogP3.17
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.17
H-Bond Donors ≤ 52
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]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
CID 46369792
(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
CID 98359712
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
N-butan-2-yl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4813765
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1153720
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 23883045) is 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is VQVYFKJZOIFJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-5-18(2)29-25(33)17-37-27-30-21-9-7-6-8-20(21)26(34)31(27)15-13-24(32)28-14-12-19-10-11-22(35-3)23(16-19)36-4/h6-11,16,18H,5,12-15,17H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 526.66 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 23883045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).