6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid

C17H16ClNO4S — CID 13072052

IUPAC6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2cc(C(=O)O)sc2CC1
InChIInChI=1S/C17H16ClNO4S/c1-23-13-3-2-11(18)9-12(13)16(20)19-6-4-10-8-15(17(21)22)24-14(10)5-7-19/h2-3,8-9H,4-7H2,1H3,(H,21,22)
InChIKeyLPFLKFSBIRYTTI-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.35
Rot. Bonds3

About 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid

6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid (PubChem CID 13072052) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
PubChem CID13072052
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2cc(C(=O)O)sc2CC1
InChIInChI=1S/C17H16ClNO4S/c1-23-13-3-2-11(18)9-12(13)16(20)19-6-4-10-8-15(17(21)22)24-14(10)5-7-19/h2-3,8-9H,4-7H2,1H3,(H,21,22)
InChIKeyLPFLKFSBIRYTTI-UHFFFAOYSA-N
XLogP3.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid with MolForge

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Related Compounds

methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186
(5-chloro-2-methoxyphenyl)-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]methanone
CID 136521523
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
The IUPAC name of 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid (CID 13072052) is 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid.
What is the SMILES notation for 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
The canonical SMILES for 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid is COc1ccc(Cl)cc1C(=O)N1CCc2cc(C(=O)O)sc2CC1.
What is the InChIKey of 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
The InChIKey is LPFLKFSBIRYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-23-13-3-2-11(18)9-12(13)16(20)19-6-4-10-8-15(17(21)22)24-14(10)5-7-19/h2-3,8-9H,4-7H2,1H3,(H,21,22).
What are the key properties of 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid?
6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid has a molecular weight of 365.84 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid is sourced from PubChem (CID 13072052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).