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

C23H28N6O3S2 — CID 24819692

IUPACethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C23H28N6O3S2/c1-6-32-20(31)17-15-12-22(2,3)26-23(4,5)18(15)34-19(17)24-16(30)13-33-21-25-27-28-29(21)14-10-8-7-9-11-14/h7-11,26H,6,12-13H2,1-5H3,(H,24,30)
InChIKeyRLVPUEKFSPVLEK-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.79
Rot. Bonds7

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

ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 24819692) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID24819692
Molecular FormulaC23H28N6O3S2
Molecular Weight500.65 g/mol
Exact Mass500.17
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C23H28N6O3S2/c1-6-32-20(31)17-15-12-22(2,3)26-23(4,5)18(15)34-19(17)24-16(30)13-33-21-25-27-28-29(21)14-10-8-7-9-11-14/h7-11,26H,6,12-13H2,1-5H3,(H,24,30)
InChIKeyRLVPUEKFSPVLEK-UHFFFAOYSA-N
XLogP3.79
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-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 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 24819692) is ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is RLVPUEKFSPVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c1-6-32-20(31)17-15-12-22(2,3)26-23(4,5)18(15)34-19(17)24-16(30)13-33-21-25-27-28-29(21)14-10-8-7-9-11-14/h7-11,26H,6,12-13H2,1-5H3,(H,24,30).
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 24819692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).