4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide

C23H29N3O2S — CID 5100749

IUPAC4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C23H29N3O2S/c1-6-7-12-28-16-10-8-15(9-11-16)20(27)25-21-18(14-24)17-13-22(2,3)26-23(4,5)19(17)29-21/h8-11,26H,6-7,12-13H2,1-5H3,(H,25,27)
InChIKeyBDAUBHSBOLXSAP-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.21
Rot. Bonds6

About 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide

4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide (PubChem CID 5100749) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
PubChem CID5100749
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1
InChIInChI=1S/C23H29N3O2S/c1-6-7-12-28-16-10-8-15(9-11-16)20(27)25-21-18(14-24)17-13-22(2,3)26-23(4,5)19(17)29-21/h8-11,26H,6-7,12-13H2,1-5H3,(H,25,27)
InChIKeyBDAUBHSBOLXSAP-UHFFFAOYSA-N
XLogP5.21
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-butoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4060868
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
CID 7166808
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3471088
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(2-methylphenoxy)acetamide
CID 1420660
4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide
CID 2220407
2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide
CID 4693271
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132946
4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4117507
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4615366
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016249
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 8789004

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
The IUPAC name of 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide (CID 5100749) is 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
The canonical SMILES for 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide is CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1.
What is the InChIKey of 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
The InChIKey is BDAUBHSBOLXSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-6-7-12-28-16-10-8-15(9-11-16)20(27)25-21-18(14-24)17-13-22(2,3)26-23(4,5)19(17)29-21/h8-11,26H,6-7,12-13H2,1-5H3,(H,25,27).
What are the key properties of 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide has a molecular weight of 411.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 5100749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).