[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C22H23NO7S — CID 4009555

IUPAC[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C2COc3ccccc3O2)sc2c1CCCCC2
InChIInChI=1S/C22H23NO7S/c1-27-22(26)19-13-7-3-2-4-10-17(13)31-20(19)23-18(24)12-29-21(25)16-11-28-14-8-5-6-9-15(14)30-16/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H,23,24)
InChIKeyBFTMSYGDJSEQMW-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.13
Rot. Bonds5

About [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4009555) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4009555
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C2COc3ccccc3O2)sc2c1CCCCC2
InChIInChI=1S/C22H23NO7S/c1-27-22(26)19-13-7-3-2-4-10-17(13)31-20(19)23-18(24)12-29-21(25)16-11-28-14-8-5-6-9-15(14)30-16/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H,23,24)
InChIKeyBFTMSYGDJSEQMW-UHFFFAOYSA-N
XLogP3.13
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate 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

methyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3396453
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381684
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2614581
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7925546
(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4009555) is [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)C2COc3ccccc3O2)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is BFTMSYGDJSEQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7S/c1-27-22(26)19-13-7-3-2-4-10-17(13)31-20(19)23-18(24)12-29-21(25)16-11-28-14-8-5-6-9-15(14)30-16/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H,23,24).
What are the key properties of [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).