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

C19H16ClN3O3S — CID 8586479

IUPAC(7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(/C(Cl)=C/c4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H16ClN3O3S/c1-10-5-6-13-15(7-10)27-19-16(13)18(24)21-17(22-19)14(20)9-11-3-2-4-12(8-11)23(25)26/h2-4,8-10H,5-7H2,1H3,(H,21,22,24)/b14-9-/t10-/m0/s1
InChIKeyZBXXNRXNZBVUCE-ADVUTCEVSA-N
MW401.88 g/mol
LogP4.75
Rot. Bonds3

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

(7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8586479) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8586479
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name(7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc(/C(Cl)=C/c4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H16ClN3O3S/c1-10-5-6-13-15(7-10)27-19-16(13)18(24)21-17(22-19)14(20)9-11-3-2-4-12(8-11)23(25)26/h2-4,8-10H,5-7H2,1H3,(H,21,22,24)/b14-9-/t10-/m0/s1
InChIKeyZBXXNRXNZBVUCE-ADVUTCEVSA-N
XLogP4.75
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
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

(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586497
7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2927861
(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9023005
(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 92967173
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-nitrobenzoate
CID 7766370
[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 3212858
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
CID 42911397
(7R)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586277
10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676
(E)-3-(4-methoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 7809373

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8586479) is (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc(/C(Cl)=C/c4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZBXXNRXNZBVUCE-ADVUTCEVSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-10-5-6-13-15(7-10)27-19-16(13)18(24)21-17(22-19)14(20)9-11-3-2-4-12(8-11)23(25)26/h2-4,8-10H,5-7H2,1H3,(H,21,22,24)/b14-9-/t10-/m0/s1.
What are the key properties of (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 401.88 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).