ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C25H32N6O4S2 — CID 24981309

IUPACethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2OCC)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C25H32N6O4S2/c1-7-34-17-12-10-9-11-16(17)31-23(27-29-30-31)36-14-18(32)26-21-19(22(33)35-8-2)15-13-24(3,4)28-25(5,6)20(15)37-21/h9-12,28H,7-8,13-14H2,1-6H3,(H,26,32)
InChIKeyRPEUIPUAHNPTTQ-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.19
Rot. Bonds9

About ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 24981309) has the molecular formula C25H32N6O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID24981309
Molecular FormulaC25H32N6O4S2
Molecular Weight544.70 g/mol
Exact Mass544.19
IUPAC Nameethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2OCC)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C25H32N6O4S2/c1-7-34-17-12-10-9-11-16(17)31-23(27-29-30-31)36-14-18(32)26-21-19(22(33)35-8-2)15-13-24(3,4)28-25(5,6)20(15)37-21/h9-12,28H,7-8,13-14H2,1-6H3,(H,26,32)
InChIKeyRPEUIPUAHNPTTQ-UHFFFAOYSA-N
XLogP4.19
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 24981309) is ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2OCC)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is RPEUIPUAHNPTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S2/c1-7-34-17-12-10-9-11-16(17)31-23(27-29-30-31)36-14-18(32)26-21-19(22(33)35-8-2)15-13-24(3,4)28-25(5,6)20(15)37-21/h9-12,28H,7-8,13-14H2,1-6H3,(H,26,32).
What are the key properties of ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 24981309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).