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

C19H19ClN4O3S — CID 4693271

IUPAC2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C#N)C(C)(C)N1
InChIInChI=1S/C19H19ClN4O3S/c1-18(2)8-12-13(9-21)17(28-15(12)19(3,4)23-18)22-16(25)11-7-10(24(26)27)5-6-14(11)20/h5-7,23H,8H2,1-4H3,(H,22,25)
InChIKeyMWOKDITXRURHML-UHFFFAOYSA-N
MW418.91 g/mol
LogP4.59
Rot. Bonds3

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

2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide (PubChem CID 4693271) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide
PubChem CID4693271
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C#N)C(C)(C)N1
InChIInChI=1S/C19H19ClN4O3S/c1-18(2)8-12-13(9-21)17(28-15(12)19(3,4)23-18)22-16(25)11-7-10(24(26)27)5-6-14(11)20/h5-7,23H,8H2,1-4H3,(H,22,25)
InChIKeyMWOKDITXRURHML-UHFFFAOYSA-N
XLogP4.59
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 4192818
methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
CID 5211019
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
methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
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
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 9290540
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645567
2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide
CID 108740165
ethyl 5,5,7,7-tetramethyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4560381
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-cyclopentylsulfanylacetamide
CID 9342075
5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 3351801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide (CID 4693271) is 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide is CC1(C)Cc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C#N)C(C)(C)N1.
What is the InChIKey of 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide?
The InChIKey is MWOKDITXRURHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-18(2)8-12-13(9-21)17(28-15(12)19(3,4)23-18)22-16(25)11-7-10(24(26)27)5-6-14(11)20/h5-7,23H,8H2,1-4H3,(H,22,25).
What are the key properties of 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide?
2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide has a molecular weight of 418.91 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 4693271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).