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

C16H15ClN4O2S — CID 29098395

IUPAC5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C16H15ClN4O2S/c1-24-16-20-14(22)11(15(23)21-16)13-12-8(4-5-18-13)9-6-7(17)2-3-10(9)19-12/h2-3,6,13,18-19H,4-5H2,1H3,(H2,20,21,22,23)/t13-/m0/s1
InChIKeyLNZRZJJPIWOBLJ-ZDUSSCGKSA-N
MW362.84 g/mol
LogP2.57
Rot. Bonds2

About 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

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 (PubChem CID 29098395) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID29098395
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C16H15ClN4O2S/c1-24-16-20-14(22)11(15(23)21-16)13-12-8(4-5-18-13)9-6-7(17)2-3-10(9)19-12/h2-3,6,13,18-19H,4-5H2,1H3,(H2,20,21,22,23)/t13-/m0/s1
InChIKeyLNZRZJJPIWOBLJ-ZDUSSCGKSA-N
XLogP2.57
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
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-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
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
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 145496008
6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337446

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]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc(O)c([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is LNZRZJJPIWOBLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-24-16-20-14(22)11(15(23)21-16)13-12-8(4-5-18-13)9-6-7(17)2-3-10(9)19-12/h2-3,6,13,18-19H,4-5H2,1H3,(H2,20,21,22,23)/t13-/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]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
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 has a molecular weight of 362.84 g/mol, XLogP of 2.57, 2 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]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 29098395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).