(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H19N3O4S2 — CID 1300781

IUPAC(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(C)c(=O)c23)C1
InChIInChI=1S/C20H19N3O4S2/c1-11-3-8-14-16(9-11)29-18-17(14)19(25)22(2)20(21-18)28-10-15(24)12-4-6-13(7-5-12)23(26)27/h4-7,11H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyMHFFZDFCKYDMTK-LLVKDONJSA-N
MW429.52 g/mol
LogP4.00
Rot. Bonds5

About (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1300781) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1300781
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(C)c(=O)c23)C1
InChIInChI=1S/C20H19N3O4S2/c1-11-3-8-14-16(9-11)29-18-17(14)19(25)22(2)20(21-18)28-10-15(24)12-4-6-13(7-5-12)23(26)27/h4-7,11H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyMHFFZDFCKYDMTK-LLVKDONJSA-N
XLogP4.00
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4532436
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424
(7R)-7-methyl-2-phenacylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1241159
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3135585
(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1250028
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
N-(2-chloro-4-nitrophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40948343
N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide
CID 24565081
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1191500
2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
CID 98413456

Frequently Asked Questions

What is the IUPAC name of (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1300781) is (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)n(C)c(=O)c23)C1.
What is the InChIKey of (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MHFFZDFCKYDMTK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-11-3-8-14-16(9-11)29-18-17(14)19(25)22(2)20(21-18)28-10-15(24)12-4-6-13(7-5-12)23(26)27/h4-7,11H,3,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 429.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1300781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).