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

C18H18Cl2N3OS+ — CID 7095692

IUPAC3,5-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)c3cc(Cl)cc(Cl)c3)c2C#N)C1
InChIInChI=1S/C18H17Cl2N3OS/c1-10(2)23-4-3-14-15(8-21)18(25-16(14)9-23)22-17(24)11-5-12(19)7-13(20)6-11/h5-7,10H,3-4,9H2,1-2H3,(H,22,24)/p+1
InChIKeyDYVJFTLPCVXEAV-UHFFFAOYSA-O
MW395.34 g/mol
LogP3.53
Rot. Bonds3

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

3,5-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide (PubChem CID 7095692) has the molecular formula C18H18Cl2N3OS+ and a molecular weight of 395.34 g/mol. Its IUPAC name is 3,5-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 Name3,5-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
PubChem CID7095692
Molecular FormulaC18H18Cl2N3OS+
Molecular Weight395.34 g/mol
Exact Mass394.05
IUPAC Name3,5-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)c3cc(Cl)cc(Cl)c3)c2C#N)C1
InChIInChI=1S/C18H17Cl2N3OS/c1-10(2)23-4-3-14-15(8-21)18(25-16(14)9-23)22-17(24)11-5-12(19)7-13(20)6-11/h5-7,10H,3-4,9H2,1-2H3,(H,22,24)/p+1
InChIKeyDYVJFTLPCVXEAV-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

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
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
methyl 2-[(3,4-dimethoxybenzoyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136001
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
2,5-dichloro-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 4183537
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 958576
2,5-dichloro-N-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 4079056
2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
CID 4154952

Frequently Asked Questions

What is the IUPAC name of 3,5-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 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) is 3,5-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 3,5-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 3,5-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)c3cc(Cl)cc(Cl)c3)c2C#N)C1.
What is the InChIKey of 3,5-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 DYVJFTLPCVXEAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-10(2)23-4-3-14-15(8-21)18(25-16(14)9-23)22-17(24)11-5-12(19)7-13(20)6-11/h5-7,10H,3-4,9H2,1-2H3,(H,22,24)/p+1.
What are the key properties of 3,5-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide?
3,5-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 3,5-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 7095692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).