7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one

C19H18ClN5O2S2 — CID 52658668

IUPAC7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2csc(-c3cnn(C)c3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H18ClN5O2S2/c1-24-9-12(8-21-24)17-22-14(10-28-17)11-29-19-23-16-7-13(20)3-4-15(16)18(26)25(19)5-6-27-2/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyCLYXEAYHYJYFCH-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.85
Rot. Bonds7

About 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one

7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 52658668) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
PubChem CID52658668
Molecular FormulaC19H18ClN5O2S2
Molecular Weight447.97 g/mol
Exact Mass447.06
IUPAC Name7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2csc(-c3cnn(C)c3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H18ClN5O2S2/c1-24-9-12(8-21-24)17-22-14(10-28-17)11-29-19-23-16-7-13(20)3-4-15(16)18(26)25(19)5-6-27-2/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyCLYXEAYHYJYFCH-UHFFFAOYSA-N
XLogP3.85
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46805368
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
7-chloro-3-(2-methoxyethyl)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 27361464
6-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479682
7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 16504999
3-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 55631900
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
3-[(4-chlorophenyl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2092632
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2611286
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one (CID 52658668) is 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one is COCCn1c(SCc2csc(-c3cnn(C)c3)n2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is CLYXEAYHYJYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c1-24-9-12(8-21-24)17-22-14(10-28-17)11-29-19-23-16-7-13(20)3-4-15(16)18(26)25(19)5-6-27-2/h3-4,7-10H,5-6,11H2,1-2H3.
What are the key properties of 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one?
7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 447.97 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 52658668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).