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

C16H17NOS2 — CID 107026700

IUPAC(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCc2sccc2C1C
InChIInChI=1S/C16H17NOS2/c1-10-3-4-12(19)9-14(10)16(18)17-7-5-15-13(11(17)2)6-8-20-15/h3-4,6,8-9,11,19H,5,7H2,1-2H3
InChIKeyKKKXDZPCPPXPLW-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.10
Rot. Bonds1

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

(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone (PubChem CID 107026700) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone
PubChem CID107026700
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCc2sccc2C1C
InChIInChI=1S/C16H17NOS2/c1-10-3-4-12(19)9-14(10)16(18)17-7-5-15-13(11(17)2)6-8-20-15/h3-4,6,8-9,11,19H,5,7H2,1-2H3
InChIKeyKKKXDZPCPPXPLW-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(4-sulfanylphenyl)methanone
CID 107026703
(2-hydroxy-5-methylphenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 60701291
(2,4-dibromophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 107952195
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 8948806
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 42937974
(5-bromo-2-iodophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 103604025
(2-bromo-4-chlorophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 107988209
(2-amino-4-chlorophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61140438
(5-bromo-2-methylphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 65309737
[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 6929698
(4-fluorophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 18156073
5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)thiophene-2-carboxylic acid
CID 60722425

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The IUPAC name of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone (CID 107026700) is (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone.
What is the SMILES notation for (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The canonical SMILES for (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone is Cc1ccc(S)cc1C(=O)N1CCc2sccc2C1C.
What is the InChIKey of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The InChIKey is KKKXDZPCPPXPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-10-3-4-12(19)9-14(10)16(18)17-7-5-15-13(11(17)2)6-8-20-15/h3-4,6,8-9,11,19H,5,7H2,1-2H3.
What are the key properties of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone?
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone has a molecular weight of 303.45 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107026700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).