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

C17H16ClN3O3S — CID 7287819

IUPAC(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-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](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C17H16ClN3O3S/c1-8-2-4-10-13(6-8)25-17-14(10)16(22)19-15(20-17)9-3-5-11(18)12(7-9)21(23)24/h3,5,7-8,15,20H,2,4,6H2,1H3,(H,19,22)/t8-,15+/m1/s1
InChIKeyKMYORFJVNHKUBJ-GLEZIHRCSA-N
MW377.85 g/mol
LogP4.29
Rot. Bonds2

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

(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7287819) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7287819
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-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](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C17H16ClN3O3S/c1-8-2-4-10-13(6-8)25-17-14(10)16(22)19-15(20-17)9-3-5-11(18)12(7-9)21(23)24/h3,5,7-8,15,20H,2,4,6H2,1H3,(H,19,22)/t8-,15+/m1/s1
InChIKeyKMYORFJVNHKUBJ-GLEZIHRCSA-N
XLogP4.29
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1421146
(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873641
(2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7270774
(2S,7R)-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287847
2-(3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4615223
(2R,7S)-7-methyl-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876416
(2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874826
(2S,7R)-2-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275349
[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate
CID 26876174
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
CID 26876367
(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

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7287819) is (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-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](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1.
What is the InChIKey of (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KMYORFJVNHKUBJ-GLEZIHRCSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-8-2-4-10-13(6-8)25-17-14(10)16(22)19-15(20-17)9-3-5-11(18)12(7-9)21(23)24/h3,5,7-8,15,20H,2,4,6H2,1H3,(H,19,22)/t8-,15+/m1/s1.
What are the key properties of (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 377.85 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7287819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).