7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H17N3O4S — CID 2927861

IUPAC7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(-c4ccc(-c5cccc([N+](=O)[O-])c5)o4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H17N3O4S/c1-11-5-6-14-17(9-11)29-21-18(14)20(25)22-19(23-21)16-8-7-15(28-16)12-3-2-4-13(10-12)24(26)27/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,22,23,25)
InChIKeyXZRZTEHRNSVFAV-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.94
Rot. Bonds3

About 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2927861) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2927861
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(-c4ccc(-c5cccc([N+](=O)[O-])c5)o4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H17N3O4S/c1-11-5-6-14-17(9-11)29-21-18(14)20(25)22-19(23-21)16-8-7-15(28-16)12-3-2-4-13(10-12)24(26)27/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,22,23,25)
InChIKeyXZRZTEHRNSVFAV-UHFFFAOYSA-N
XLogP4.94
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
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

(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
(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
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
[(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
(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7999643
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
[(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
(7S)-3-(2,5-dimethylphenyl)-7-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2384825
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
[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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(-c4ccc(-c5cccc([N+](=O)[O-])c5)o4)[nH]c(=O)c23)C1.
What is the InChIKey of 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XZRZTEHRNSVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-11-5-6-14-17(9-11)29-21-18(14)20(25)22-19(23-21)16-8-7-15(28-16)12-3-2-4-13(10-12)24(26)27/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,22,23,25).
What are the key properties of 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 407.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2927861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).