(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H17N3OS — CID 7106682

IUPAC(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccnc2)N3)C1
InChIInChI=1S/C16H17N3OS/c1-9-4-5-11-12(7-9)21-16-13(11)15(20)18-14(19-16)10-3-2-6-17-8-10/h2-3,6,8-9,14,19H,4-5,7H2,1H3,(H,18,20)/t9-,14+/m0/s1
InChIKeyJSPZKXLFHZSMIN-LKFCYVNXSA-N
MW299.40 g/mol
LogP3.12
Rot. Bonds1

About (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7106682) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7106682
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccnc2)N3)C1
InChIInChI=1S/C16H17N3OS/c1-9-4-5-11-12(7-9)21-16-13(11)15(20)18-14(19-16)10-3-2-6-17-8-10/h2-3,6,8-9,14,19H,4-5,7H2,1H3,(H,18,20)/t9-,14+/m0/s1
InChIKeyJSPZKXLFHZSMIN-LKFCYVNXSA-N
XLogP3.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,7R)-7-tert-butyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2034460
(2S,7S)-7-methyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952155
(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 937183
(5S)-11-methyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 948448
2-(3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4615223
(2S,7R)-2-(3,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287906
(2R,7R)-7-methyl-2-(2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952151
(2S,7R)-2-(furan-2-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952178
(5S)-12,12-dimethyl-5-pyridin-3-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 935799
(2S,7S)-7-methyl-2-(5-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7288016
(5R)-11-benzyl-5-pyridin-3-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7106660
(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275787

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7106682) is (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cccnc2)N3)C1.
What is the InChIKey of (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JSPZKXLFHZSMIN-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-9-4-5-11-12(7-9)21-16-13(11)15(20)18-14(19-16)10-3-2-6-17-8-10/h2-3,6,8-9,14,19H,4-5,7H2,1H3,(H,18,20)/t9-,14+/m0/s1.
What are the key properties of (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 299.40 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7106682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).