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

C21H24N4O4S2 — CID 16565029

IUPACN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)N(CCC#N)Cc2ccco2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H24N4O4S2/c1-14-15(2)31-19-18(14)20(27)25(9-11-28-3)21(23-19)30-13-17(26)24(8-5-7-22)12-16-6-4-10-29-16/h4,6,10H,5,8-9,11-13H2,1-3H3
InChIKeyFAVAETXOJLPCNS-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.35
Rot. Bonds10

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

N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 16565029) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID16565029
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)N(CCC#N)Cc2ccco2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H24N4O4S2/c1-14-15(2)31-19-18(14)20(27)25(9-11-28-3)21(23-19)30-13-17(26)24(8-5-7-22)12-16-6-4-10-29-16/h4,6,10H,5,8-9,11-13H2,1-3H3
InChIKeyFAVAETXOJLPCNS-UHFFFAOYSA-N
XLogP3.35
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 16565029) is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)N(CCC#N)Cc2ccco2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is FAVAETXOJLPCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-14-15(2)31-19-18(14)20(27)25(9-11-28-3)21(23-19)30-13-17(26)24(8-5-7-22)12-16-6-4-10-29-16/h4,6,10H,5,8-9,11-13H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 460.58 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16565029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).