1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one

C20H25N4O3S+ — CID 7068496

IUPAC1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccc(OC)cc32)c(=O)[nH]c1=S
InChIInChI=1S/C20H24N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,17,21-22,26H,3-4,7-9H2,1-2H3,(H,23,25,28)/p+1/t17-/m1/s1
InChIKeyXFYHOAUDFPRDPW-QGZVFWFLSA-O
MW401.51 g/mol
LogP2.11
Rot. Bonds5

About 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one

1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 7068496) has the molecular formula C20H25N4O3S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID7068496
Molecular FormulaC20H25N4O3S+
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccc(OC)cc32)c(=O)[nH]c1=S
InChIInChI=1S/C20H24N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,17,21-22,26H,3-4,7-9H2,1-2H3,(H,23,25,28)/p+1/t17-/m1/s1
InChIKeyXFYHOAUDFPRDPW-QGZVFWFLSA-O
XLogP2.11
TPSA99.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.11
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-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-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
(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
6-methoxy-1-(3-methoxy-4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 5170233
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
CID 5215808
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1,3-dimethylpyrimidine-2,4-dione
CID 53450972
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione
CID 4968071
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896645
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
CID 7441666
CID 58223223
CID 58223223

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one (CID 7068496) is 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccc(OC)cc32)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XFYHOAUDFPRDPW-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H24N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,17,21-22,26H,3-4,7-9H2,1-2H3,(H,23,25,28)/p+1/t17-/m1/s1.
What are the key properties of 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one?
1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 7068496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).