(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H27N3O5S — CID 11547285

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC1(C)OCC(COC(=O)N2CCc3c(sc(NC(=O)CCc4ccccc4)c3C#N)C2)O1
InChIInChI=1S/C24H27N3O5S/c1-24(2)31-15-17(32-24)14-30-23(29)27-11-10-18-19(12-25)22(33-20(18)13-27)26-21(28)9-8-16-6-4-3-5-7-16/h3-7,17H,8-11,13-15H2,1-2H3,(H,26,28)
InChIKeyQDDOCCCGTFEHPG-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.84
Rot. Bonds6

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11547285) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11547285
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC1(C)OCC(COC(=O)N2CCc3c(sc(NC(=O)CCc4ccccc4)c3C#N)C2)O1
InChIInChI=1S/C24H27N3O5S/c1-24(2)31-15-17(32-24)14-30-23(29)27-11-10-18-19(12-25)22(33-20(18)13-27)26-21(28)9-8-16-6-4-3-5-7-16/h3-7,17H,8-11,13-15H2,1-2H3,(H,26,28)
InChIKeyQDDOCCCGTFEHPG-UHFFFAOYSA-N
XLogP3.84
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306305
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68607836
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11711416
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306418
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497
N-[3-cyano-6-(3-hydroxypropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 59301577
ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11858372
ethyl 3-cyano-2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4122296
ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993633
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide;hydrochloride
CID 16798207
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 11961260

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11547285) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC1(C)OCC(COC(=O)N2CCc3c(sc(NC(=O)CCc4ccccc4)c3C#N)C2)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QDDOCCCGTFEHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-24(2)31-15-17(32-24)14-30-23(29)27-11-10-18-19(12-25)22(33-20(18)13-27)26-21(28)9-8-16-6-4-3-5-7-16/h3-7,17H,8-11,13-15H2,1-2H3,(H,26,28).
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11547285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).