[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C22H21NOS2 — CID 55429502

IUPAC[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCSCc1ccc(C(=O)N2CCc3sccc3C2c2ccccc2)cc1
InChIInChI=1S/C22H21NOS2/c1-25-15-16-7-9-18(10-8-16)22(24)23-13-11-20-19(12-14-26-20)21(23)17-5-3-2-4-6-17/h2-10,12,14,21H,11,13,15H2,1H3
InChIKeyBPVXZKMGFGYOCD-UHFFFAOYSA-N
MW379.55 g/mol
LogP5.40
Rot. Bonds4

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

[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 55429502) has the molecular formula C22H21NOS2 and a molecular weight of 379.55 g/mol. Its IUPAC name is [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID55429502
Molecular FormulaC22H21NOS2
Molecular Weight379.55 g/mol
Exact Mass379.11
IUPAC Name[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCSCc1ccc(C(=O)N2CCc3sccc3C2c2ccccc2)cc1
InChIInChI=1S/C22H21NOS2/c1-25-15-16-7-9-18(10-8-16)22(24)23-13-11-20-19(12-14-26-20)21(23)17-5-3-2-4-6-17/h2-10,12,14,21H,11,13,15H2,1H3
InChIKeyBPVXZKMGFGYOCD-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone with MolForge

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Related Compounds

[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 8949501
(4-bromophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 21264434
(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 55429778
N-ethyl-4-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzenesulfonamide
CID 33166182
1-methyl-5-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyridin-2-one
CID 138556110
furan-2-yl-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 26004409
[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 101064481
4-methyl-3-[4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]-1H-imidazol-2-one
CID 55986211
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
(4-fluorophenyl)-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7286434
(4-bromophenyl)-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7364624

Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 55429502) is [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CSCc1ccc(C(=O)N2CCc3sccc3C2c2ccccc2)cc1.
What is the InChIKey of [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is BPVXZKMGFGYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS2/c1-25-15-16-7-9-18(10-8-16)22(24)23-13-11-20-19(12-14-26-20)21(23)17-5-3-2-4-6-17/h2-10,12,14,21H,11,13,15H2,1H3.
What are the key properties of [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 379.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 55429502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).