N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C24H21N5O2S2 — CID 42794288

IUPACN-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(CCC#N)Cc2cccnc2)nc2sccc2c1=O
InChIInChI=1S/C24H21N5O2S2/c1-17-6-2-3-8-20(17)29-23(31)19-9-13-32-22(19)27-24(29)33-16-21(30)28(12-5-10-25)15-18-7-4-11-26-14-18/h2-4,6-9,11,13-14H,5,12,15-16H2,1H3
InChIKeyXEIZXMITTCMAJO-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.19
Rot. Bonds8

About N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide

N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42794288) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID42794288
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC NameN-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccccc1-n1c(SCC(=O)N(CCC#N)Cc2cccnc2)nc2sccc2c1=O
InChIInChI=1S/C24H21N5O2S2/c1-17-6-2-3-8-20(17)29-23(31)19-9-13-32-22(19)27-24(29)33-16-21(30)28(12-5-10-25)15-18-7-4-11-26-14-18/h2-4,6-9,11,13-14H,5,12,15-16H2,1H3
InChIKeyXEIZXMITTCMAJO-UHFFFAOYSA-N
XLogP4.19
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanoethyl)-5-[[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42794257
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42794291
N-(2-cyanoethyl)-N-ethyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 87018624
N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 78821809
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 60609873
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 42734661
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7418960
N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide
CID 134013361
N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42794293
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534061

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 42794288) is N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide is Cc1ccccc1-n1c(SCC(=O)N(CCC#N)Cc2cccnc2)nc2sccc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is XEIZXMITTCMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-17-6-2-3-8-20(17)29-23(31)19-9-13-32-22(19)27-24(29)33-16-21(30)28(12-5-10-25)15-18-7-4-11-26-14-18/h2-4,6-9,11,13-14H,5,12,15-16H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 475.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42794288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).