2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H28N4O4S — CID 11858040

IUPAC2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1
InChIInChI=1S/C27H28N4O4S/c1-18(20-4-3-5-21(15-20)34-2)14-25(32)30-26-23(16-28)22-8-12-31(17-24(22)36-26)27(33)35-13-9-19-6-10-29-11-7-19/h3-7,10-11,15,18H,8-9,12-14,17H2,1-2H3,(H,30,32)
InChIKeyRTJXTICZONZPRI-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.89
Rot. Bonds8

About 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11858040) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11858040
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1
InChIInChI=1S/C27H28N4O4S/c1-18(20-4-3-5-21(15-20)34-2)14-25(32)30-26-23(16-28)22-8-12-31(17-24(22)36-26)27(33)35-13-9-19-6-10-29-11-7-19/h3-7,10-11,15,18H,8-9,12-14,17H2,1-2H3,(H,30,32)
InChIKeyRTJXTICZONZPRI-UHFFFAOYSA-N
XLogP4.89
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11858040) is 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCCc2ccncc2)C3)c1.
What is the InChIKey of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is RTJXTICZONZPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-18(20-4-3-5-21(15-20)34-2)14-25(32)30-26-23(16-28)22-8-12-31(17-24(22)36-26)27(33)35-13-9-19-6-10-29-11-7-19/h3-7,10-11,15,18H,8-9,12-14,17H2,1-2H3,(H,30,32).
What are the key properties of 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11858040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).