benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

C23H21N3O3S — CID 70890936

IUPACbenzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#CC1C2=C(CN(C(=O)OCc3ccccc3)CC2)SC1NC(=O)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c24-13-19-18-11-12-26(23(28)29-15-16-7-3-1-4-8-16)14-20(18)30-22(19)25-21(27)17-9-5-2-6-10-17/h1-10,19,22H,11-12,14-15H2,(H,25,27)
InChIKeySMISPZHWKDJKDJ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.93
Rot. Bonds4

About benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70890936) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70890936
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namebenzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#CC1C2=C(CN(C(=O)OCc3ccccc3)CC2)SC1NC(=O)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c24-13-19-18-11-12-26(23(28)29-15-16-7-3-1-4-8-16)14-20(18)30-22(19)25-21(27)17-9-5-2-6-10-17/h1-10,19,22H,11-12,14-15H2,(H,25,27)
InChIKeySMISPZHWKDJKDJ-UHFFFAOYSA-N
XLogP3.93
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70987526
ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70987529
N-[3-cyano-6-(3-methoxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 70987505
pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 89032885
N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide
CID 70890884
pyridin-2-ylmethyl 3-cyano-2-(3-pyridin-3-ylbutanoylamino)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70823992
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 70890936) is benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is N#CC1C2=C(CN(C(=O)OCc3ccccc3)CC2)SC1NC(=O)c1ccccc1.
What is the InChIKey of benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is SMISPZHWKDJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c24-13-19-18-11-12-26(23(28)29-15-16-7-3-1-4-8-16)14-20(18)30-22(19)25-21(27)17-9-5-2-6-10-17/h1-10,19,22H,11-12,14-15H2,(H,25,27).
What are the key properties of benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70890936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).