N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide

C20H22N4O2S2 — CID 8707434

IUPACN-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)cc1
InChIInChI=1S/C20H22N4O2S2/c1-3-26-14-8-6-13(7-9-14)21-18(25)16-12-15-17(24-10-4-5-11-24)22-20(27-2)23-19(15)28-16/h6-9,12H,3-5,10-11H2,1-2H3,(H,21,25)
InChIKeyYXRARHQEBKVGJR-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.66
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide

N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 8707434) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID8707434
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)cc1
InChIInChI=1S/C20H22N4O2S2/c1-3-26-14-8-6-13(7-9-14)21-18(25)16-12-15-17(24-10-4-5-11-24)22-20(27-2)23-19(15)28-16/h6-9,12H,3-5,10-11H2,1-2H3,(H,21,25)
InChIKeyYXRARHQEBKVGJR-UHFFFAOYSA-N
XLogP4.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

4-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901539
5-(azepan-1-yl)-N-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 109196897
4-amino-2-(azepan-1-yl)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 53490821
N-(4-ethoxyphenyl)-4-piperidin-1-ylpyridine-2-carboxamide
CID 109204671
N-(4-ethoxyphenyl)-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide
CID 91908347
4-ethoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 41303356
4-amino-N-(4-ethoxyphenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 53144022
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092214
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110709
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide (CID 8707434) is N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide is CCOc1ccc(NC(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YXRARHQEBKVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-3-26-14-8-6-13(7-9-14)21-18(25)16-12-15-17(24-10-4-5-11-24)22-20(27-2)23-19(15)28-16/h6-9,12H,3-5,10-11H2,1-2H3,(H,21,25).
What are the key properties of N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-methylsulfanyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 8707434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).