N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C22H23FN4O3S2 — CID 16542420

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H23FN4O3S2/c1-14-15(2)32-20-19(14)21(29)27(11-12-30-3)22(25-20)31-13-18(28)26(10-4-9-24)17-7-5-16(23)6-8-17/h5-8H,4,10-13H2,1-3H3
InChIKeyHHJGWONDKGMKBP-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.90
Rot. Bonds9

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 16542420) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID16542420
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H23FN4O3S2/c1-14-15(2)32-20-19(14)21(29)27(11-12-30-3)22(25-20)31-13-18(28)26(10-4-9-24)17-7-5-16(23)6-8-17/h5-8H,4,10-13H2,1-3H3
InChIKeyHHJGWONDKGMKBP-UHFFFAOYSA-N
XLogP3.90
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 16542420) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is HHJGWONDKGMKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c1-14-15(2)32-20-19(14)21(29)27(11-12-30-3)22(25-20)31-13-18(28)26(10-4-9-24)17-7-5-16(23)6-8-17/h5-8H,4,10-13H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 474.58 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16542420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).