N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide

C23H29N3O4S — CID 70867799

IUPACN-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
SMILESCCOc1cccc(C(C)CC(=O)NC2SC3=C(CCN(C(=O)CCO)C3)C2C#N)c1
InChIInChI=1S/C23H29N3O4S/c1-3-30-17-6-4-5-16(12-17)15(2)11-21(28)25-23-19(13-24)18-7-9-26(14-20(18)31-23)22(29)8-10-27/h4-6,12,15,19,23,27H,3,7-11,14H2,1-2H3,(H,25,28)
InChIKeyQIQYYRXNRGXSNR-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.78
Rot. Bonds8

About N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide

N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide (PubChem CID 70867799) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
PubChem CID70867799
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
SMILESCCOc1cccc(C(C)CC(=O)NC2SC3=C(CCN(C(=O)CCO)C3)C2C#N)c1
InChIInChI=1S/C23H29N3O4S/c1-3-30-17-6-4-5-16(12-17)15(2)11-21(28)25-23-19(13-24)18-7-9-26(14-20(18)31-23)22(29)8-10-27/h4-6,12,15,19,23,27H,3,7-11,14H2,1-2H3,(H,25,28)
InChIKeyQIQYYRXNRGXSNR-UHFFFAOYSA-N
XLogP2.78
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?
The IUPAC name of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide (CID 70867799) is N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide.
What is the SMILES notation for N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?
The canonical SMILES for N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide is CCOc1cccc(C(C)CC(=O)NC2SC3=C(CCN(C(=O)CCO)C3)C2C#N)c1.
What is the InChIKey of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?
The InChIKey is QIQYYRXNRGXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-3-30-17-6-4-5-16(12-17)15(2)11-21(28)25-23-19(13-24)18-7-9-26(14-20(18)31-23)22(29)8-10-27/h4-6,12,15,19,23,27H,3,7-11,14H2,1-2H3,(H,25,28).
What are the key properties of N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide?
N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide has a molecular weight of 443.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide is sourced from PubChem (CID 70867799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).