methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21NO4S2 — CID 42535553

IUPACmethyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc2c1CCCC2
InChIInChI=1S/C21H21NO4S2/c1-25-21(24)16-14-9-5-6-10-15(14)28-20(16)22-19(23)17-18(27-12-11-26-17)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,22,23)
InChIKeyYKDFDCQKUIDITR-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.48
Rot. Bonds4

About methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 42535553) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID42535553
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Namemethyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc2c1CCCC2
InChIInChI=1S/C21H21NO4S2/c1-25-21(24)16-14-9-5-6-10-15(14)28-20(16)22-19(23)17-18(27-12-11-26-17)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,22,23)
InChIKeyYKDFDCQKUIDITR-UHFFFAOYSA-N
XLogP4.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42580784
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
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-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
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-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4154490
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
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-[2-(4-phenylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 42535553) is methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YKDFDCQKUIDITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-25-21(24)16-14-9-5-6-10-15(14)28-20(16)22-19(23)17-18(27-12-11-26-17)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,22,23).
What are the key properties of methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 42535553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).