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

C16H17N4O2S+ — CID 7068647

IUPAC6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one
SMILESCn1c(O)c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C16H16N4O2S/c1-20-15(22)11(14(21)19-16(20)23)13-12-9(6-7-17-13)8-4-2-3-5-10(8)18-12/h2-5,13,17-18,22H,6-7H2,1H3,(H,19,21,23)/p+1/t13-/m0/s1
InChIKeyGFZQHLYNWDIZQH-ZDUSSCGKSA-O
MW329.41 g/mol
LogP0.84
Rot. Bonds1

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

6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one (PubChem CID 7068647) has the molecular formula C16H17N4O2S+ and a molecular weight of 329.41 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one
PubChem CID7068647
Molecular FormulaC16H17N4O2S+
Molecular Weight329.41 g/mol
Exact Mass329.11
IUPAC Name6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one
SMILESCn1c(O)c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C16H16N4O2S/c1-20-15(22)11(14(21)19-16(20)23)13-12-9(6-7-17-13)8-4-2-3-5-10(8)18-12/h2-5,13,17-18,22H,6-7H2,1H3,(H,19,21,23)/p+1/t13-/m0/s1
InChIKeyGFZQHLYNWDIZQH-ZDUSSCGKSA-O
XLogP0.84
TPSA90.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one with MolForge

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Related Compounds

6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068514
6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068328
6-hydroxy-1,3-bis(2-methylpropyl)-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7095087
3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate
CID 1427904
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
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
(1R)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6941367
6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4837712
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-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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one (CID 7068647) is 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one is Cn1c(O)c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one?
The InChIKey is GFZQHLYNWDIZQH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H16N4O2S/c1-20-15(22)11(14(21)19-16(20)23)13-12-9(6-7-17-13)8-4-2-3-5-10(8)18-12/h2-5,13,17-18,22H,6-7H2,1H3,(H,19,21,23)/p+1/t13-/m0/s1.
What are the key properties of 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one?
6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one has a molecular weight of 329.41 g/mol, XLogP of 0.84, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one is sourced from PubChem (CID 7068647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).