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

C20H18ClN3O2S3 — CID 46805368

IUPAC7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2csc(-c3cccs3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H18ClN3O2S3/c1-26-8-3-7-24-19(25)15-6-5-13(21)10-16(15)23-20(24)29-12-14-11-28-18(22-14)17-4-2-9-27-17/h2,4-6,9-11H,3,7-8,12H2,1H3
InChIKeyPYUSFGWNUPFSTO-UHFFFAOYSA-N
MW464.04 g/mol
LogP5.56
Rot. Bonds8

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

7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 46805368) has the molecular formula C20H18ClN3O2S3 and a molecular weight of 464.04 g/mol. Its IUPAC name is 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID46805368
Molecular FormulaC20H18ClN3O2S3
Molecular Weight464.04 g/mol
Exact Mass463.02
IUPAC Name7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2csc(-c3cccs3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H18ClN3O2S3/c1-26-8-3-7-24-19(25)15-6-5-13(21)10-16(15)23-20(24)29-12-14-11-28-18(22-14)17-4-2-9-27-17/h2,4-6,9-11H,3,7-8,12H2,1H3
InChIKeyPYUSFGWNUPFSTO-UHFFFAOYSA-N
XLogP5.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.04
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-(2-methoxyethyl)-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 52658668
7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 55401057
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33335742
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46675462
7-chloro-3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 112777929
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 46805368) is 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is COCCCn1c(SCc2csc(-c3cccs3)n2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PYUSFGWNUPFSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S3/c1-26-8-3-7-24-19(25)15-6-5-13(21)10-16(15)23-20(24)29-12-14-11-28-18(22-14)17-4-2-9-27-17/h2,4-6,9-11H,3,7-8,12H2,1H3.
What are the key properties of 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 464.04 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methoxypropyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46805368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).