N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide

C23H22ClFN2O2S2 — CID 112844890

IUPACN-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccsc1CN(C(=O)CCC(=O)N1CCc2sccc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H22ClFN2O2S2/c1-15-7-10-31-21(15)14-27(17-2-3-19(25)18(24)12-17)23(29)5-4-22(28)26-9-6-20-16(13-26)8-11-30-20/h2-3,7-8,10-12H,4-6,9,13-14H2,1H3
InChIKeyALXMFBNAKIXXAU-UHFFFAOYSA-N
MW477.03 g/mol
LogP5.81
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide

N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (PubChem CID 112844890) has the molecular formula C23H22ClFN2O2S2 and a molecular weight of 477.03 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
PubChem CID112844890
Molecular FormulaC23H22ClFN2O2S2
Molecular Weight477.03 g/mol
Exact Mass476.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccsc1CN(C(=O)CCC(=O)N1CCc2sccc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H22ClFN2O2S2/c1-15-7-10-31-21(15)14-27(17-2-3-19(25)18(24)12-17)23(29)5-4-22(28)26-9-6-20-16(13-26)8-11-30-20/h2-3,7-8,10-12H,4-6,9,13-14H2,1H3
InChIKeyALXMFBNAKIXXAU-UHFFFAOYSA-N
XLogP5.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 112830547
N-(4-bromo-3-methylphenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
CID 86963136
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-oxobutanamide
CID 111543350
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 18142165
2-(3-chloro-4-methylanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388490
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55873967
3-(3-chloro-4-fluorophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
CID 121154371
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-4-oxobutanamide
CID 56566530
3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56520789
(2,5-dichlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 24778011
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854510
N-[(3-chlorophenyl)methyl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 55884421

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (CID 112844890) is N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is Cc1ccsc1CN(C(=O)CCC(=O)N1CCc2sccc2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The InChIKey is ALXMFBNAKIXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S2/c1-15-7-10-31-21(15)14-27(17-2-3-19(25)18(24)12-17)23(29)5-4-22(28)26-9-6-20-16(13-26)8-11-30-20/h2-3,7-8,10-12H,4-6,9,13-14H2,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide has a molecular weight of 477.03 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 112844890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).