(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

C22H21N3O4S — CID 26876416

IUPAC(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
SMILESCc1ccc(-c2ccc([C@@H]3NC(=O)c4c(sc5c4CC[C@H](C)C5)N3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4S/c1-11-3-5-13(15(9-11)25(27)28)16-7-8-17(29-16)20-23-21(26)19-14-6-4-12(2)10-18(14)30-22(19)24-20/h3,5,7-9,12,20,24H,4,6,10H2,1-2H3,(H,23,26)/t12-,20+/m0/s1
InChIKeyZCQJNRBEZCADDU-FKIZINRSSA-N
MW423.49 g/mol
LogP5.20
Rot. Bonds3

About (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

(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 (PubChem CID 26876416) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26876416
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(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
SMILESCc1ccc(-c2ccc([C@@H]3NC(=O)c4c(sc5c4CC[C@H](C)C5)N3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4S/c1-11-3-5-13(15(9-11)25(27)28)16-7-8-17(29-16)20-23-21(26)19-14-6-4-12(2)10-18(14)30-22(19)24-20/h3,5,7-9,12,20,24H,4,6,10H2,1-2H3,(H,23,26)/t12-,20+/m0/s1
InChIKeyZCQJNRBEZCADDU-FKIZINRSSA-N
XLogP5.20
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.20
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-c2ccc([C@@H]3NC(=O)c4c(sc5c4CC[C@H](C)C5)N3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (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?
The InChIKey is ZCQJNRBEZCADDU-FKIZINRSSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-11-3-5-13(15(9-11)25(27)28)16-7-8-17(29-16)20-23-21(26)19-14-6-4-12(2)10-18(14)30-22(19)24-20/h3,5,7-9,12,20,24H,4,6,10H2,1-2H3,(H,23,26)/t12-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.49 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26876416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).