methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate

C22H20N4O4S — CID 30484244

IUPACmethyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C22H20N4O4S/c1-3-26-20(28)19-18(15-6-4-5-7-16(15)24-19)25-22(26)31-12-17(27)23-14-10-8-13(9-11-14)21(29)30-2/h4-11,24H,3,12H2,1-2H3,(H,23,27)
InChIKeySJXPXQOTJVFWMS-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.42
Rot. Bonds6

About methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 30484244) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID30484244
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Namemethyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C22H20N4O4S/c1-3-26-20(28)19-18(15-6-4-5-7-16(15)24-19)25-22(26)31-12-17(27)23-14-10-8-13(9-11-14)21(29)30-2/h4-11,24H,3,12H2,1-2H3,(H,23,27)
InChIKeySJXPXQOTJVFWMS-UHFFFAOYSA-N
XLogP3.42
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16816453
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7501519
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30484229
methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7501534
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27542656
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 30484244) is methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is SJXPXQOTJVFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-3-26-20(28)19-18(15-6-4-5-7-16(15)24-19)25-22(26)31-12-17(27)23-14-10-8-13(9-11-14)21(29)30-2/h4-11,24H,3,12H2,1-2H3,(H,23,27).
What are the key properties of methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 30484244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).