1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C21H16FNO3S — CID 4004004

IUPAC1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2sccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H16FNO3S/c22-15-4-1-13(2-5-15)20-16-8-10-27-19(16)7-9-23(20)21(24)14-3-6-17-18(11-14)26-12-25-17/h1-6,8,10-11,20H,7,9,12H2
InChIKeyRDFCXPIDAVBKMM-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.40
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 4004004) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID4004004
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2sccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H16FNO3S/c22-15-4-1-13(2-5-15)20-16-8-10-27-19(16)7-9-23(20)21(24)14-3-6-17-18(11-14)26-12-25-17/h1-6,8,10-11,20H,7,9,12H2
InChIKeyRDFCXPIDAVBKMM-UHFFFAOYSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7286434
[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(3-methoxyphenyl)methanone
CID 7417914
1-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7409512
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 5138361
[4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 2739402
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074766
1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078409
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 5205354
(2,4-difluorophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 41130082
1-[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008338
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4212921

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 4004004) is 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCc2sccc2C1c1ccc(F)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is RDFCXPIDAVBKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c22-15-4-1-13(2-5-15)20-16-8-10-27-19(16)7-9-23(20)21(24)14-3-6-17-18(11-14)26-12-25-17/h1-6,8,10-11,20H,7,9,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 381.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 4004004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).