2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid

C16H17NO5S2 — CID 154401796

IUPAC2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)c2cc3c(s2)CCNC(C(=O)O)C3)cc1
InChIInChI=1S/C16H17NO5S2/c1-22-11-2-4-12(5-3-11)24(20,21)15-9-10-8-13(16(18)19)17-7-6-14(10)23-15/h2-5,9,13,17H,6-8H2,1H3,(H,18,19)
InChIKeyFSEZLFFFJAMOKX-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.73
Rot. Bonds4

About 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid

2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid (PubChem CID 154401796) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid
PubChem CID154401796
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)c2cc3c(s2)CCNC(C(=O)O)C3)cc1
InChIInChI=1S/C16H17NO5S2/c1-22-11-2-4-12(5-3-11)24(20,21)15-9-10-8-13(16(18)19)17-7-6-14(10)23-15/h2-5,9,13,17H,6-8H2,1H3,(H,18,19)
InChIKeyFSEZLFFFJAMOKX-UHFFFAOYSA-N
XLogP1.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid (CID 154401796) is 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid is COc1ccc(S(=O)(=O)c2cc3c(s2)CCNC(C(=O)O)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid?
The InChIKey is FSEZLFFFJAMOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-22-11-2-4-12(5-3-11)24(20,21)15-9-10-8-13(16(18)19)17-7-6-14(10)23-15/h2-5,9,13,17H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid?
2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylic acid is sourced from PubChem (CID 154401796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).