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

C19H21BrN3OS+ — CID 7163966

IUPAC4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C(C)(C)[NH2+]1
InChIInChI=1S/C19H20BrN3OS/c1-18(2)9-13-14(10-21)17(25-15(13)19(3,4)23-18)22-16(24)11-5-7-12(20)8-6-11/h5-8,23H,9H2,1-4H3,(H,22,24)/p+1
InChIKeyPDPBCOLNFVIGRZ-UHFFFAOYSA-O
MW419.37 g/mol
LogP3.77
Rot. Bonds2

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

4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide (PubChem CID 7163966) has the molecular formula C19H21BrN3OS+ and a molecular weight of 419.37 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
PubChem CID7163966
Molecular FormulaC19H21BrN3OS+
Molecular Weight419.37 g/mol
Exact Mass418.06
IUPAC Name4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C(C)(C)[NH2+]1
InChIInChI=1S/C19H20BrN3OS/c1-18(2)9-13-14(10-21)17(25-15(13)19(3,4)23-18)22-16(24)11-5-7-12(20)8-6-11/h5-8,23H,9H2,1-4H3,(H,22,24)/p+1
InChIKeyPDPBCOLNFVIGRZ-UHFFFAOYSA-O
XLogP3.77
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
CID 7166808
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7166801
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)thiophene-2-carboxamide
CID 6957449
(3R)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7166818
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-(2-methylphenoxy)acetamide
CID 7315835
4-acetyl-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 4192818
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8769807
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 9490914
trans-[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230457
cis-[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)amino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230455
2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163926
2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163930

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide (CID 7163966) is 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide is CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C(C)(C)[NH2+]1.
What is the InChIKey of 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
The InChIKey is PDPBCOLNFVIGRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrN3OS/c1-18(2)9-13-14(10-21)17(25-15(13)19(3,4)23-18)22-16(24)11-5-7-12(20)8-6-11/h5-8,23H,9H2,1-4H3,(H,22,24)/p+1.
What are the key properties of 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide has a molecular weight of 419.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide is sourced from PubChem (CID 7163966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).