2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

C20H18ClN3O2S — CID 7501664

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCn1c(SCc2ccc(Cl)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H18ClN3O2S/c1-26-11-10-24-19(25)18-17(15-4-2-3-5-16(15)22-18)23-20(24)27-12-13-6-8-14(21)9-7-13/h2-9,22H,10-12H2,1H3
InChIKeyZMBLZDLAXXDWLL-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.47
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501664) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7501664
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCn1c(SCc2ccc(Cl)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H18ClN3O2S/c1-26-11-10-24-19(25)18-17(15-4-2-3-5-16(15)22-18)23-20(24)27-12-13-6-8-14(21)9-7-13/h2-9,22H,10-12H2,1H3
InChIKeyZMBLZDLAXXDWLL-UHFFFAOYSA-N
XLogP4.47
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 7501629
2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4171504
2-[(4-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936406
2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 41425171
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 24892500
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 7501653
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27542656
2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 27396599
ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
CID 7501644
methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7501534
3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501356
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate
CID 7501656

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7501664) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one is COCCn1c(SCc2ccc(Cl)cc2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is ZMBLZDLAXXDWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-26-11-10-24-19(25)18-17(15-4-2-3-5-16(15)22-18)23-20(24)27-12-13-6-8-14(21)9-7-13/h2-9,22H,10-12H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 399.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).