6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid

C16H17NO2S — CID 13072042

IUPAC6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C16H17NO2S/c18-16(19)15-10-13-6-8-17(9-7-14(13)20-15)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,18,19)
InChIKeyINDPEJDGMUQEHF-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.05
Rot. Bonds3

About 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid

6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid (PubChem CID 13072042) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid.

Molecular Properties

Compound Name6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
PubChem CID13072042
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C16H17NO2S/c18-16(19)15-10-13-6-8-17(9-7-14(13)20-15)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,18,19)
InChIKeyINDPEJDGMUQEHF-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369248
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
[6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride
CID 70555208
5-benzoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369269
5-(2,3-dihydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369235
6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine
CID 57425284
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226250
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167900333
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
6-benzyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442519
6-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylic acid
CID 167837775
5-N-(1-benzylpiperidin-4-yl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53187983

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
The IUPAC name of 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid (CID 13072042) is 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid.
What is the SMILES notation for 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
The canonical SMILES for 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid is O=C(O)c1cc2c(s1)CCN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
The InChIKey is INDPEJDGMUQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)15-10-13-6-8-17(9-7-14(13)20-15)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,18,19).
What are the key properties of 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid is sourced from PubChem (CID 13072042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).