tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate

C25H29N5O4S — CID 68610014

IUPACtert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccnc3)c2C#N)C1
InChIInChI=1S/C25H29N5O4S/c1-25(2,3)34-24(33)28-12-5-7-22(32)30-13-10-18-19(14-26)23(35-20(18)16-30)29-21(31)9-8-17-6-4-11-27-15-17/h4,6,8-9,11,15H,5,7,10,12-13,16H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyOKFZRKQWCXIJFO-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate (PubChem CID 68610014) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate
PubChem CID68610014
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Nametert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccnc3)c2C#N)C1
InChIInChI=1S/C25H29N5O4S/c1-25(2,3)34-24(33)28-12-5-7-22(32)30-13-10-18-19(14-26)23(35-20(18)16-30)29-21(31)9-8-17-6-4-11-27-15-17/h4,6,8-9,11,15H,5,7,10,12-13,16H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyOKFZRKQWCXIJFO-UHFFFAOYSA-N
XLogP3.86
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate with MolForge

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Related Compounds

4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid
CID 59306387
(E)-N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 59306441
N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 68611303
(E)-N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 59306479
(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
2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68607688
N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 68609631
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)carbamate
CID 66942667
(E)-N-(6-butanoyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-pyridin-2-ylprop-2-enamide
CID 69111948
4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide
CID 59306299
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 66942258
[2-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-oxoethyl] acetate
CID 59306469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate (CID 68610014) is tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCc2c(sc(NC(=O)C=Cc3cccnc3)c2C#N)C1.
What is the InChIKey of tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate?
The InChIKey is OKFZRKQWCXIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-25(2,3)34-24(33)28-12-5-7-22(32)30-13-10-18-19(14-26)23(35-20(18)16-30)29-21(31)9-8-17-6-4-11-27-15-17/h4,6,8-9,11,15H,5,7,10,12-13,16H2,1-3H3,(H,28,33)(H,29,31).
What are the key properties of tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate has a molecular weight of 495.61 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 68610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).