7-(2-methylbutan-2-yl)-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

C26H29N3O4S — CID 4317843

IUPAC7-(2-methylbutan-2-yl)-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
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(C)cc4[N+](=O)[O-])o2)N3)C1
InChIInChI=1S/C26H29N3O4S/c1-5-26(3,4)15-7-9-17-21(13-15)34-25-22(17)24(30)27-23(28-25)20-11-10-19(33-20)16-8-6-14(2)12-18(16)29(31)32/h6,8,10-12,15,23,28H,5,7,9,13H2,1-4H3,(H,27,30)
InChIKeyOCDFSYPDVNOFSP-UHFFFAOYSA-N
MW479.60 g/mol
LogP6.62
Rot. Bonds5

About 7-(2-methylbutan-2-yl)-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

7-(2-methylbutan-2-yl)-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 4317843) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 7-(2-methylbutan-2-yl)-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 Name7-(2-methylbutan-2-yl)-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 CID4317843
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name7-(2-methylbutan-2-yl)-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
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(C)cc4[N+](=O)[O-])o2)N3)C1
InChIInChI=1S/C26H29N3O4S/c1-5-26(3,4)15-7-9-17-21(13-15)34-25-22(17)24(30)27-23(28-25)20-11-10-19(33-20)16-8-6-14(2)12-18(16)29(31)32/h6,8,10-12,15,23,28H,5,7,9,13H2,1-4H3,(H,27,30)
InChIKeyOCDFSYPDVNOFSP-UHFFFAOYSA-N
XLogP6.62
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.62
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 7-(2-methylbutan-2-yl)-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 7-(2-methylbutan-2-yl)-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 7-(2-methylbutan-2-yl)-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 4317843) is 7-(2-methylbutan-2-yl)-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 7-(2-methylbutan-2-yl)-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 7-(2-methylbutan-2-yl)-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 CCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4ccc(C)cc4[N+](=O)[O-])o2)N3)C1.
What is the InChIKey of 7-(2-methylbutan-2-yl)-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 OCDFSYPDVNOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-26(3,4)15-7-9-17-21(13-15)34-25-22(17)24(30)27-23(28-25)20-11-10-19(33-20)16-8-6-14(2)12-18(16)29(31)32/h6,8,10-12,15,23,28H,5,7,9,13H2,1-4H3,(H,27,30).
What are the key properties of 7-(2-methylbutan-2-yl)-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?
7-(2-methylbutan-2-yl)-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 479.60 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylbutan-2-yl)-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 4317843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).