2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

C20H21FN4O4S2 — CID 40782023

IUPAC2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H21FN4O4S2/c1-4-5-8-24-19(27)17-11(2)12(3)31-18(17)23-20(24)30-10-16(26)22-15-9-13(25(28)29)6-7-14(15)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,22,26)
InChIKeyDGJYEWHRNHSFMK-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.65
Rot. Bonds8

About 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide

2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (PubChem CID 40782023) has the molecular formula C20H21FN4O4S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
PubChem CID40782023
Molecular FormulaC20H21FN4O4S2
Molecular Weight464.54 g/mol
Exact Mass464.10
IUPAC Name2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H21FN4O4S2/c1-4-5-8-24-19(27)17-11(2)12(3)31-18(17)23-20(24)30-10-16(26)22-15-9-13(25(28)29)6-7-14(15)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,22,26)
InChIKeyDGJYEWHRNHSFMK-UHFFFAOYSA-N
XLogP4.65
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
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'}

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Related Compounds

N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide
CID 40781994
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7183802
N-(2-methyl-5-nitrophenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 99137971
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 31845799
N-(5-bromo-2-pyridinyl)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 46666235
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066
2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138503
N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681923
N-(2,4-dimethylphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 3173200
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 2489578
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 7558143

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The IUPAC name of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide (CID 40782023) is 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is CCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
The InChIKey is DGJYEWHRNHSFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S2/c1-4-5-8-24-19(27)17-11(2)12(3)31-18(17)23-20(24)30-10-16(26)22-15-9-13(25(28)29)6-7-14(15)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,22,26).
What are the key properties of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide?
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide has a molecular weight of 464.54 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide is sourced from PubChem (CID 40782023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).