methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C16H19NO5S — CID 4154490

IUPACmethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCCC2
InChIInChI=1S/C16H19NO5S/c1-20-16(19)13-10-5-3-2-4-6-12(10)23-15(13)17-14(18)11-9-21-7-8-22-11/h9H,2-8H2,1H3,(H,17,18)
InChIKeyNZYBYNLOSRTBCJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4154490) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID4154490
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCCC2
InChIInChI=1S/C16H19NO5S/c1-20-16(19)13-10-5-3-2-4-6-12(10)23-15(13)17-14(18)11-9-21-7-8-22-11/h9H,2-8H2,1H3,(H,17,18)
InChIKeyNZYBYNLOSRTBCJ-UHFFFAOYSA-N
XLogP2.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53290415
methyl 2-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4172978
methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 103601770
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42535553
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4154490) is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is NZYBYNLOSRTBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-20-16(19)13-10-5-3-2-4-6-12(10)23-15(13)17-14(18)11-9-21-7-8-22-11/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4154490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).