2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid

C14H18O3S — CID 82625075

IUPAC2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid
SMILESCOc1cc2c(cc1C)SCCC(CC(=O)O)C2
InChIInChI=1S/C14H18O3S/c1-9-5-13-11(8-12(9)17-2)6-10(3-4-18-13)7-14(15)16/h5,8,10H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyLCRONIMNUNNPAQ-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.13
Rot. Bonds3

About 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid

2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid (PubChem CID 82625075) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid
PubChem CID82625075
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid
SMILESCOc1cc2c(cc1C)SCCC(CC(=O)O)C2
InChIInChI=1S/C14H18O3S/c1-9-5-13-11(8-12(9)17-2)6-10(3-4-18-13)7-14(15)16/h5,8,10H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyLCRONIMNUNNPAQ-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid?
The IUPAC name of 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid (CID 82625075) is 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid?
The canonical SMILES for 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid is COc1cc2c(cc1C)SCCC(CC(=O)O)C2.
What is the InChIKey of 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid?
The InChIKey is LCRONIMNUNNPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-9-5-13-11(8-12(9)17-2)6-10(3-4-18-13)7-14(15)16/h5,8,10H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid?
2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid has a molecular weight of 266.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-8-methyl-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)acetic acid is sourced from PubChem (CID 82625075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).