5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine

C17H22N2O2S3 — CID 127736454

IUPAC5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCc1nc(-c2cc3c(s2)CCN(CC2(CS(C)(=O)=O)CC2)C3)cs1
InChIInChI=1S/C17H22N2O2S3/c1-12-18-14(9-22-12)16-7-13-8-19(6-3-15(13)23-16)10-17(4-5-17)11-24(2,20)21/h7,9H,3-6,8,10-11H2,1-2H3
InChIKeyDOJPQMHHUAPMKB-UHFFFAOYSA-N
MW382.58 g/mol
LogP3.36
Rot. Bonds5

About 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 127736454) has the molecular formula C17H22N2O2S3 and a molecular weight of 382.58 g/mol. Its IUPAC name is 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID127736454
Molecular FormulaC17H22N2O2S3
Molecular Weight382.58 g/mol
Exact Mass382.08
IUPAC Name5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCc1nc(-c2cc3c(s2)CCN(CC2(CS(C)(=O)=O)CC2)C3)cs1
InChIInChI=1S/C17H22N2O2S3/c1-12-18-14(9-22-12)16-7-13-8-19(6-3-15(13)23-16)10-17(4-5-17)11-24(2,20)21/h7,9H,3-6,8,10-11H2,1-2H3
InChIKeyDOJPQMHHUAPMKB-UHFFFAOYSA-N
XLogP3.36
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]cyclohexane-1-carboxylic acid
CID 120674685
(5-methyloxolan-2-yl)-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 75515309
4-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-2-one
CID 154741296
1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-2-one
CID 138998269
1-[3-[2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidin-1-yl]butan-1-one
CID 138998272
2-methyl-4-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,3-thiazole
CID 50843856
(2-methyl-1,3-thiazol-4-yl)-[2-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 131690678
2-methyl-N-[(3-methylphenyl)methyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-sulfonamide
CID 53139174
4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-2-methyl-1,3-thiazole
CID 50844074
1,2-dimethyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424438
N-[5-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236585
1-ethyl-1-(methylsulfonylmethyl)cyclopropane
CID 123657531

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 127736454) is 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine is Cc1nc(-c2cc3c(s2)CCN(CC2(CS(C)(=O)=O)CC2)C3)cs1.
What is the InChIKey of 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is DOJPQMHHUAPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S3/c1-12-18-14(9-22-12)16-7-13-8-19(6-3-15(13)23-16)10-17(4-5-17)11-24(2,20)21/h7,9H,3-6,8,10-11H2,1-2H3.
What are the key properties of 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 382.58 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 127736454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).