1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one

C17H18N4O2S — CID 906929

IUPAC1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
SMILESCCn1c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C17H18N4O2S/c1-2-21-16(23)12(15(22)20-17(21)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-19,23H,2,7-8H2,1H3,(H,20,22,24)/t14-/m1/s1
InChIKeyCZFGBFCUVLSBKD-CQSZACIVSA-N
MW342.42 g/mol
LogP2.35
Rot. Bonds2

About 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one

1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one (PubChem CID 906929) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
PubChem CID906929
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
SMILESCCn1c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C17H18N4O2S/c1-2-21-16(23)12(15(22)20-17(21)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-19,23H,2,7-8H2,1H3,(H,20,22,24)/t14-/m1/s1
InChIKeyCZFGBFCUVLSBKD-CQSZACIVSA-N
XLogP2.35
TPSA85.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
CID 3842424
1-(4-ethylphenyl)-6-hydroxy-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 1427783
1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 3741940
1-cyclohexyl-6-hydroxy-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 1427650
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 29098390
6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4965768
1-(4-fluorophenyl)-6-hydroxy-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1425229
1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1427764
6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
CID 4868667
1-ethyl-6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 7068573
3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
CID 135795894
3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione
CID 67949090

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one?
The IUPAC name of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one (CID 906929) is 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one.
What is the SMILES notation for 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one?
The canonical SMILES for 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one is CCn1c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one?
The InChIKey is CZFGBFCUVLSBKD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-21-16(23)12(15(22)20-17(21)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-19,23H,2,7-8H2,1H3,(H,20,22,24)/t14-/m1/s1.
What are the key properties of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one?
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one is sourced from PubChem (CID 906929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).