7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one

C26H21ClN2O4S — CID 42015452

IUPAC7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C26H21ClN2O4S/c1-32-12-4-11-29-25(31)20-9-8-18(27)14-21(20)28-26(29)34-15-17-13-23(30)33-22-10-7-16-5-2-3-6-19(16)24(17)22/h2-3,5-10,13-14H,4,11-12,15H2,1H3
InChIKeyGMJRTROGXGKHOV-UHFFFAOYSA-N
MW492.98 g/mol
LogP5.64
Rot. Bonds7

About 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one

7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 42015452) has the molecular formula C26H21ClN2O4S and a molecular weight of 492.98 g/mol. Its IUPAC name is 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
PubChem CID42015452
Molecular FormulaC26H21ClN2O4S
Molecular Weight492.98 g/mol
Exact Mass492.09
IUPAC Name7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C26H21ClN2O4S/c1-32-12-4-11-29-25(31)20-9-8-18(27)14-21(20)28-26(29)34-15-17-13-23(30)33-22-10-7-16-5-2-3-6-19(16)24(17)22/h2-3,5-10,13-14H,4,11-12,15H2,1H3
InChIKeyGMJRTROGXGKHOV-UHFFFAOYSA-N
XLogP5.64
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 42015461
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3973528
3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 41059341
7-chloro-3-(3-methoxypropyl)-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 112806360
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
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
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
7-chloro-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33335742
3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3966671

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one (CID 42015452) is 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one is COCCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is GMJRTROGXGKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S/c1-32-12-4-11-29-25(31)20-9-8-18(27)14-21(20)28-26(29)34-15-17-13-23(30)33-22-10-7-16-5-2-3-6-19(16)24(17)22/h2-3,5-10,13-14H,4,11-12,15H2,1H3.
What are the key properties of 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 492.98 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42015452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).