N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

C18H19BrFN2OS+ — CID 9002033

IUPACN-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H18BrFN2OS/c19-12-3-4-15(14(20)9-12)21-17(23)10-22-7-5-16-13(6-8-24-16)18(22)11-1-2-11/h3-4,6,8-9,11,18H,1-2,5,7,10H2,(H,21,23)/p+1/t18-/m1/s1
InChIKeySXZKVZIBPRFTDD-GOSISDBHSA-O
MW410.33 g/mol
LogP3.18
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 9002033) has the molecular formula C18H19BrFN2OS+ and a molecular weight of 410.33 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID9002033
Molecular FormulaC18H19BrFN2OS+
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H18BrFN2OS/c19-12-3-4-15(14(20)9-12)21-17(23)10-22-7-5-16-13(6-8-24-16)18(22)11-1-2-11/h3-4,6,8-9,11,18H,1-2,5,7,10H2,(H,21,23)/p+1/t18-/m1/s1
InChIKeySXZKVZIBPRFTDD-GOSISDBHSA-O
XLogP3.18
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 9002026
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9001884
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999938
N-(4-acetamidophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002242
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-methylphenyl)acetamide
CID 9001997
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9002279
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002580
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002061
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9001922
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128880
2-[[2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 9002585
2-[[2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9002933

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 9002033) is N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is O=C(C[NH+]1CCc2sccc2[C@H]1C1CC1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is SXZKVZIBPRFTDD-GOSISDBHSA-O. The full InChI is InChI=1S/C18H18BrFN2OS/c19-12-3-4-15(14(20)9-12)21-17(23)10-22-7-5-16-13(6-8-24-16)18(22)11-1-2-11/h3-4,6,8-9,11,18H,1-2,5,7,10H2,(H,21,23)/p+1/t18-/m1/s1.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 410.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 9002033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).