7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one

C21H21ClN4O3S — CID 16504946

IUPAC7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H21ClN4O3S/c1-29-11-10-26-19(27)15-8-7-14(22)13-17(15)24-21(26)30-12-4-9-25-18-6-3-2-5-16(18)23-20(25)28/h2-3,5-8,13H,4,9-12H2,1H3,(H,23,28)
InChIKeyIOQLOXPWFBIJOA-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.52
Rot. Bonds8

About 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one

7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 16504946) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
PubChem CID16504946
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H21ClN4O3S/c1-29-11-10-26-19(27)15-8-7-14(22)13-17(15)24-21(26)30-12-4-9-25-18-6-3-2-5-16(18)23-20(25)28/h2-3,5-8,13H,4,9-12H2,1H3,(H,23,28)
InChIKeyIOQLOXPWFBIJOA-UHFFFAOYSA-N
XLogP3.52
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16511222
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 2686041
7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611223
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
(E)-2-(1H-benzimidazol-2-yl)-4-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxybut-2-enenitrile
CID 136521102
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
3-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 55631900
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2611286

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one (CID 16504946) is 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one is COCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is IOQLOXPWFBIJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-29-11-10-26-19(27)15-8-7-14(22)13-17(15)24-21(26)30-12-4-9-25-18-6-3-2-5-16(18)23-20(25)28/h2-3,5-8,13H,4,9-12H2,1H3,(H,23,28).
What are the key properties of 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 444.94 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 16504946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).