(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H22ClN3S — CID 7063419

IUPAC(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3nc(CN4CCCCC4)nc(Cl)c23)C1
InChIInChI=1S/C17H22ClN3S/c1-11-5-6-12-13(9-11)22-17-15(12)16(18)19-14(20-17)10-21-7-3-2-4-8-21/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyIMEWTDBWEQQPEJ-NSHDSACASA-N
MW335.90 g/mol
LogP4.46
Rot. Bonds2

About (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 7063419) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID7063419
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3nc(CN4CCCCC4)nc(Cl)c23)C1
InChIInChI=1S/C17H22ClN3S/c1-11-5-6-12-13(9-11)22-17-15(12)16(18)19-14(20-17)10-21-7-3-2-4-8-21/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyIMEWTDBWEQQPEJ-NSHDSACASA-N
XLogP4.46
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-7-methyl-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3473256
4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124
ethyl 2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 9283056
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9211877
(7R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 129419375
4-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 9282842
(2R)-1-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 9310901
(7R)-N-(3-chloro-4-fluorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2466335
N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
CID 82309251

Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 7063419) is (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@H]1CCc2c(sc3nc(CN4CCCCC4)nc(Cl)c23)C1.
What is the InChIKey of (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is IMEWTDBWEQQPEJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H22ClN3S/c1-11-5-6-12-13(9-11)22-17-15(12)16(18)19-14(20-17)10-21-7-3-2-4-8-21/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 335.90 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 7063419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).