4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid

C21H22O4S — CID 18990100

IUPAC4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC(C)CS2(=O)=O
InChIInChI=1S/C21H22O4S/c1-14-3-6-19-12-18(9-10-20(19)26(24,25)13-14)15(2)11-16-4-7-17(8-5-16)21(22)23/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,22,23)/b15-11+
InChIKeyYHCNSOKBVIONKZ-RVDMUPIBSA-N
MW370.47 g/mol
LogP4.30
Rot. Bonds3

About 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid

4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid (PubChem CID 18990100) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid
PubChem CID18990100
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC(C)CS2(=O)=O
InChIInChI=1S/C21H22O4S/c1-14-3-6-19-12-18(9-10-20(19)26(24,25)13-14)15(2)11-16-4-7-17(8-5-16)21(22)23/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,22,23)/b15-11+
InChIKeyYHCNSOKBVIONKZ-RVDMUPIBSA-N
XLogP4.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
CID 54058439
4-[(Z)-2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 22026423
4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 54028710
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 69186533
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 110766740
4-[2-(3,4-dibutylphenyl)prop-1-enyl]benzoic acid
CID 54164279
2-methyl-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
CID 86099294
4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid
CID 72618249
4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid
CID 67734780
4-[(Z)-2-pyridin-3-ylprop-1-enyl]benzoic acid
CID 139662210

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid (CID 18990100) is 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC(C)CS2(=O)=O.
What is the InChIKey of 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The InChIKey is YHCNSOKBVIONKZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H22O4S/c1-14-3-6-19-12-18(9-10-20(19)26(24,25)13-14)15(2)11-16-4-7-17(8-5-16)21(22)23/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,22,23)/b15-11+.
What are the key properties of 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-7-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 18990100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).