tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

C23H29N3O4S — CID 70881815

IUPACtert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)OC(C)(C)C)C3)C2C#N)c1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)30-22(28)26-11-10-17-18(13-24)21(31-19(17)14-26)25-20(27)9-8-15-6-5-7-16(12-15)29-4/h5-7,12,18,21H,8-11,14H2,1-4H3,(H,25,27)
InChIKeySTCRSUBIZCIYLU-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70881815) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70881815
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nametert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)OC(C)(C)C)C3)C2C#N)c1
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)30-22(28)26-11-10-17-18(13-24)21(31-19(17)14-26)25-20(27)9-8-15-6-5-7-16(12-15)29-4/h5-7,12,18,21H,8-11,14H2,1-4H3,(H,25,27)
InChIKeySTCRSUBIZCIYLU-UHFFFAOYSA-N
XLogP3.85
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 70881815) is tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(CCC(=O)NC2SC3=C(CCN(C(=O)OC(C)(C)C)C3)C2C#N)c1.
What is the InChIKey of tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is STCRSUBIZCIYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2,3)30-22(28)26-11-10-17-18(13-24)21(31-19(17)14-26)25-20(27)9-8-15-6-5-7-16(12-15)29-4/h5-7,12,18,21H,8-11,14H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70881815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).