7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

C22H26ClN3O3S — CID 2611191

IUPAC7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCOC)c1C
InChIInChI=1S/C22H26ClN3O3S/c1-5-8-25-14(2)11-18(15(25)3)20(27)13-30-22-24-19-12-16(23)6-7-17(19)21(28)26(22)9-10-29-4/h6-7,11-12H,5,8-10,13H2,1-4H3
InChIKeyCCWFIEOHDOLAMV-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.50
Rot. Bonds9

About 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 2611191) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID2611191
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCCCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCOC)c1C
InChIInChI=1S/C22H26ClN3O3S/c1-5-8-25-14(2)11-18(15(25)3)20(27)13-30-22-24-19-12-16(23)6-7-17(19)21(28)26(22)9-10-29-4/h6-7,11-12H,5,8-10,13H2,1-4H3
InChIKeyCCWFIEOHDOLAMV-UHFFFAOYSA-N
XLogP4.50
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042
7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 42015397
3-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55320778
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
7-chloro-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2488319
N-(butylcarbamoyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27361380
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 16504959
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 24577051
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 4854261

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (CID 2611191) is 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is CCCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCOC)c1C.
What is the InChIKey of 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is CCWFIEOHDOLAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-5-8-25-14(2)11-18(15(25)3)20(27)13-30-22-24-19-12-16(23)6-7-17(19)21(28)26(22)9-10-29-4/h6-7,11-12H,5,8-10,13H2,1-4H3.
What are the key properties of 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 447.99 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 2611191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).