2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate

C19H14N3O4S- — CID 7501392

IUPAC2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
SMILESCOc1ccccc1-n1c(SCC(=O)[O-])nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C19H15N3O4S/c1-26-14-9-5-4-8-13(14)22-18(25)17-16(21-19(22)27-10-15(23)24)11-6-2-3-7-12(11)20-17/h2-9,20H,10H2,1H3,(H,23,24)/p-1
InChIKeyXKLLPIRJSCSCBF-UHFFFAOYSA-M
MW380.41 g/mol
LogP1.72
Rot. Bonds5

About 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate

2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate (PubChem CID 7501392) has the molecular formula C19H14N3O4S- and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
PubChem CID7501392
Molecular FormulaC19H14N3O4S-
Molecular Weight380.41 g/mol
Exact Mass380.07
IUPAC Name2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
SMILESCOc1ccccc1-n1c(SCC(=O)[O-])nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C19H15N3O4S/c1-26-14-9-5-4-8-13(14)22-18(25)17-16(21-19(22)27-10-15(23)24)11-6-2-3-7-12(11)20-17/h2-9,20H,10H2,1H3,(H,23,24)/p-1
InChIKeyXKLLPIRJSCSCBF-UHFFFAOYSA-M
XLogP1.72
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 7501381
2-ethylsulfanyl-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501374
2-(2-methoxyethylsulfanyl)-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501379
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 16816644
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16816693
3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501386
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816656
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
3-(2-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816589
2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16817107
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The IUPAC name of 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate (CID 7501392) is 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate is COc1ccccc1-n1c(SCC(=O)[O-])nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The InChIKey is XKLLPIRJSCSCBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N3O4S/c1-26-14-9-5-4-8-13(14)22-18(25)17-16(21-19(22)27-10-15(23)24)11-6-2-3-7-12(11)20-17/h2-9,20H,10H2,1H3,(H,23,24)/p-1.
What are the key properties of 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate has a molecular weight of 380.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7501392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).