N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide

C30H44FN5O3S2 — CID 170347964

IUPACN-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide
SMILESCCCC(C)(C)CNS(=O)c1cc2c(=O)n(Cc3cnn(C)c3)c(=O)n(CCC/C(=C/C=C(/F)C(C)C)CC)c2s1
InChIInChI=1S/C30H44FN5O3S2/c1-8-14-30(5,6)20-33-41(39)26-16-24-27(37)36(19-23-17-32-34(7)18-23)29(38)35(28(24)40-26)15-10-11-22(9-2)12-13-25(31)21(3)4/h12-13,16-18,21,33H,8-11,14-15,19-20H2,1-7H3/b22-12+,25-13+
InChIKeyJINDHYDHUQLZFF-GRQPBOFMSA-N
MW605.85 g/mol
LogP6.07
Rot. Bonds15

About N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide

N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide (PubChem CID 170347964) has the molecular formula C30H44FN5O3S2 and a molecular weight of 605.85 g/mol. Its IUPAC name is N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide.

Molecular Properties

Compound NameN-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide
PubChem CID170347964
Molecular FormulaC30H44FN5O3S2
Molecular Weight605.85 g/mol
Exact Mass605.29
IUPAC NameN-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide
SMILESCCCC(C)(C)CNS(=O)c1cc2c(=O)n(Cc3cnn(C)c3)c(=O)n(CCC/C(=C/C=C(/F)C(C)C)CC)c2s1
InChIInChI=1S/C30H44FN5O3S2/c1-8-14-30(5,6)20-33-41(39)26-16-24-27(37)36(19-23-17-32-34(7)18-23)29(38)35(28(24)40-26)15-10-11-22(9-2)12-13-25(31)21(3)4/h12-13,16-18,21,33H,8-11,14-15,19-20H2,1-7H3/b22-12+,25-13+
InChIKeyJINDHYDHUQLZFF-GRQPBOFMSA-N
XLogP6.07
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide?
The IUPAC name of N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide (CID 170347964) is N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide.
What is the SMILES notation for N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide?
The canonical SMILES for N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide is CCCC(C)(C)CNS(=O)c1cc2c(=O)n(Cc3cnn(C)c3)c(=O)n(CCC/C(=C/C=C(/F)C(C)C)CC)c2s1.
What is the InChIKey of N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide?
The InChIKey is JINDHYDHUQLZFF-GRQPBOFMSA-N. The full InChI is InChI=1S/C30H44FN5O3S2/c1-8-14-30(5,6)20-33-41(39)26-16-24-27(37)36(19-23-17-32-34(7)18-23)29(38)35(28(24)40-26)15-10-11-22(9-2)12-13-25(31)21(3)4/h12-13,16-18,21,33H,8-11,14-15,19-20H2,1-7H3/b22-12+,25-13+.
What are the key properties of N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide?
N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide has a molecular weight of 605.85 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpentyl)-1-[(4E,6E)-4-ethyl-7-fluoro-8-methylnona-4,6-dienyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfinamide is sourced from PubChem (CID 170347964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).