4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

C27H32N4O6S — CID 6616233

IUPAC4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)c(OC)c1
InChIInChI=1S/C27H32N4O6S/c1-35-18-11-12-22(23(15-18)36-2)29-25(33)17-38-27-30-21-9-4-3-8-20(21)26(34)31(27)13-5-10-24(32)28-16-19-7-6-14-37-19/h3-4,8-9,11-12,15,19H,5-7,10,13-14,16-17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyNQGFELFASZEDON-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.22
Rot. Bonds12

About 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 6616233) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
PubChem CID6616233
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)c(OC)c1
InChIInChI=1S/C27H32N4O6S/c1-35-18-11-12-22(23(15-18)36-2)29-25(33)17-38-27-30-21-9-4-3-8-20(21)26(34)31(27)13-5-10-24(32)28-16-19-7-6-14-37-19/h3-4,8-9,11-12,15,19H,5-7,10,13-14,16-17H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyNQGFELFASZEDON-UHFFFAOYSA-N
XLogP3.22
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (CID 6616233) is 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCC2CCCO2)c(OC)c1.
What is the InChIKey of 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is NQGFELFASZEDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-35-18-11-12-22(23(15-18)36-2)29-25(33)17-38-27-30-21-9-4-3-8-20(21)26(34)31(27)13-5-10-24(32)28-16-19-7-6-14-37-19/h3-4,8-9,11-12,15,19H,5-7,10,13-14,16-17H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 540.64 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 6616233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).