2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide

C18H18Cl2N3OS+ — CID 7136101

IUPAC2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
SMILESCC(C)[NH+]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1
InChIInChI=1S/C18H17Cl2N3OS/c1-10(2)23-6-5-12-14(8-21)18(25-16(12)9-23)22-17(24)13-4-3-11(19)7-15(13)20/h3-4,7,10H,5-6,9H2,1-2H3,(H,22,24)/p+1
InChIKeyUPCNKHMYXDHUGT-UHFFFAOYSA-O
MW395.34 g/mol
LogP3.53
Rot. Bonds3

About 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide

2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide (PubChem CID 7136101) has the molecular formula C18H18Cl2N3OS+ and a molecular weight of 395.34 g/mol. Its IUPAC name is 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
PubChem CID7136101
Molecular FormulaC18H18Cl2N3OS+
Molecular Weight395.34 g/mol
Exact Mass394.05
IUPAC Name2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
SMILESCC(C)[NH+]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1
InChIInChI=1S/C18H17Cl2N3OS/c1-10(2)23-6-5-12-14(8-21)18(25-16(12)9-23)22-17(24)13-4-3-11(19)7-15(13)20/h3-4,7,10H,5-6,9H2,1-2H3,(H,22,24)/p+1
InChIKeyUPCNKHMYXDHUGT-UHFFFAOYSA-O
XLogP3.53
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
CID 7095692
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
2,5-dichloro-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 4183537
2,5-dichloro-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 4079056
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
methyl 2-[(4-chlorobenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135978
methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136002
2,5-dichloro-N-(5-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)benzamide
CID 8550392
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2,4-dichlorophenyl)methoxy]benzamide
CID 2421234
2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
CID 34589319
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
The IUPAC name of 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide (CID 7136101) is 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide is CC(C)[NH+]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1.
What is the InChIKey of 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
The InChIKey is UPCNKHMYXDHUGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-10(2)23-6-5-12-14(8-21)18(25-16(12)9-23)22-17(24)13-4-3-11(19)7-15(13)20/h3-4,7,10H,5-6,9H2,1-2H3,(H,22,24)/p+1.
What are the key properties of 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide has a molecular weight of 395.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide is sourced from PubChem (CID 7136101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).