3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid

C15H20N2O5S2 — CID 122087746

IUPAC3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)N(C)CCC(=O)O)sc2c1CCCS2
InChIInChI=1S/C15H20N2O5S2/c1-3-22-13(20)11-9-5-4-8-23-14(9)24-12(11)16-15(21)17(2)7-6-10(18)19/h3-8H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyZHMWOSOYWPENHQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.90
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid

3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 122087746) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid
PubChem CID122087746
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Name3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)N(C)CCC(=O)O)sc2c1CCCS2
InChIInChI=1S/C15H20N2O5S2/c1-3-22-13(20)11-9-5-4-8-23-14(9)24-12(11)16-15(21)17(2)7-6-10(18)19/h3-8H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyZHMWOSOYWPENHQ-UHFFFAOYSA-N
XLogP2.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid with MolForge

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Related Compounds

3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl-methylamino]propanoic acid
CID 122087710
3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 82310148
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6151268
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid (CID 122087746) is 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid is CCOC(=O)c1c(NC(=O)N(C)CCC(=O)O)sc2c1CCCS2.
What is the InChIKey of 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is ZHMWOSOYWPENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-3-22-13(20)11-9-5-4-8-23-14(9)24-12(11)16-15(21)17(2)7-6-10(18)19/h3-8H2,1-2H3,(H,16,21)(H,18,19).
What are the key properties of 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid?
3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122087746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).