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

C23H21ClN4O2S — CID 29098390

IUPAC5-[(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
SMILESO=c1[nH]c(=S)n(CCc2ccccc2)c(O)c1[C@@H]1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C23H21ClN4O2S/c24-14-6-7-17-16(12-14)15-8-10-25-20(19(15)26-17)18-21(29)27-23(31)28(22(18)30)11-9-13-4-2-1-3-5-13/h1-7,12,20,25-26,30H,8-11H2,(H,27,29,31)/t20-/m0/s1
InChIKeyWNTHAXFSFVQARQ-FQEVSTJZSA-N
MW452.97 g/mol
LogP4.22
Rot. Bonds4

About 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

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 (PubChem CID 29098390) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID29098390
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name5-[(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
SMILESO=c1[nH]c(=S)n(CCc2ccccc2)c(O)c1[C@@H]1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C23H21ClN4O2S/c24-14-6-7-17-16(12-14)15-8-10-25-20(19(15)26-17)18-21(29)27-23(31)28(22(18)30)11-9-13-4-2-1-3-5-13/h1-7,12,20,25-26,30H,8-11H2,(H,27,29,31)/t20-/m0/s1
InChIKeyWNTHAXFSFVQARQ-FQEVSTJZSA-N
XLogP4.22
TPSA85.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.22
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

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
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
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 3536314
1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 29098464
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 29146845
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-(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-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]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 29098395
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-(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-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 4967828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(=S)n(CCc2ccccc2)c(O)c1[C@@H]1NCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is WNTHAXFSFVQARQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c24-14-6-7-17-16(12-14)15-8-10-25-20(19(15)26-17)18-21(29)27-23(31)28(22(18)30)11-9-13-4-2-1-3-5-13/h1-7,12,20,25-26,30H,8-11H2,(H,27,29,31)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.97 g/mol, XLogP of 4.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29098390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).