ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C22H22N4O3S2 — CID 170908753

IUPACethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C22H22N4O3S2/c1-6-29-22(28)19-18(17-12(3)8-14(5)25-21(17)31-19)26-16(27)10-30-20-15(9-23)11(2)7-13(4)24-20/h7-8H,6,10H2,1-5H3,(H,26,27)
InChIKeyNGCHSYPNBYEVHJ-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.70
Rot. Bonds6

About ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 170908753) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID170908753
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Nameethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C22H22N4O3S2/c1-6-29-22(28)19-18(17-12(3)8-14(5)25-21(17)31-19)26-16(27)10-30-20-15(9-23)11(2)7-13(4)24-20/h7-8H,6,10H2,1-5H3,(H,26,27)
InChIKeyNGCHSYPNBYEVHJ-UHFFFAOYSA-N
XLogP4.70
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 4962060
ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 38908845
ethyl 2-[2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3167475
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1164426
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2673173
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24584663

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 170908753) is ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NGCHSYPNBYEVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-6-29-22(28)19-18(17-12(3)8-14(5)25-21(17)31-19)26-16(27)10-30-20-15(9-23)11(2)7-13(4)24-20/h7-8H,6,10H2,1-5H3,(H,26,27).
What are the key properties of ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 170908753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).