(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H22ClN3O5S — CID 2611142

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClN3O5S/c1-13(20(27)24-11-14-3-6-18-19(9-14)31-12-30-18)32-22-25-17-10-15(23)4-5-16(17)21(28)26(22)7-8-29-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyWGRMIAGAWQODFW-ZDUSSCGKSA-N
MW475.95 g/mol
LogP3.22
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2611142) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2611142
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClN3O5S/c1-13(20(27)24-11-14-3-6-18-19(9-14)31-12-30-18)32-22-25-17-10-15(23)4-5-16(17)21(28)26(22)7-8-29-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyWGRMIAGAWQODFW-ZDUSSCGKSA-N
XLogP3.22
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 3542610
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 2487985
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40855718
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24650830

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2611142) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COCCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is WGRMIAGAWQODFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-13(20(27)24-11-14-3-6-18-19(9-14)31-12-30-18)32-22-25-17-10-15(23)4-5-16(17)21(28)26(22)7-8-29-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 475.95 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2611142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).