(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H20N4O3S — CID 9023005

IUPAC(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)Nc4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H20N4O3S/c1-10-6-7-14-15(8-10)27-19-16(14)18(24)21-17(22-19)11(2)20-12-4-3-5-13(9-12)23(25)26/h3-5,9-11,20H,6-8H2,1-2H3,(H,21,22,24)/t10-,11-/m0/s1
InChIKeyOSEBXMXHQRVKMQ-QWRGUYRKSA-N
MW384.46 g/mol
LogP4.19
Rot. Bonds4

About (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 9023005) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID9023005
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3nc([C@H](C)Nc4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H20N4O3S/c1-10-6-7-14-15(8-10)27-19-16(14)18(24)21-17(22-19)11(2)20-12-4-3-5-13(9-12)23(25)26/h3-5,9-11,20H,6-8H2,1-2H3,(H,21,22,24)/t10-,11-/m0/s1
InChIKeyOSEBXMXHQRVKMQ-QWRGUYRKSA-N
XLogP4.19
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(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
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)-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
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2594472
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
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
(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586144
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 5-nitrofuran-2-carboxylate
CID 9144324
(7R)-7-methyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7932829
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate
CID 7932936

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3nc([C@H](C)Nc4cccc([N+](=O)[O-])c4)[nH]c(=O)c23)C1.
What is the InChIKey of (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OSEBXMXHQRVKMQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-10-6-7-14-15(8-10)27-19-16(14)18(24)21-17(22-19)11(2)20-12-4-3-5-13(9-12)23(25)26/h3-5,9-11,20H,6-8H2,1-2H3,(H,21,22,24)/t10-,11-/m0/s1.
What are the key properties of (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 384.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9023005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).