[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H24N2O7S2 — CID 4004690

IUPAC[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCCC3)sc(C(N)=O)c1C
InChIInChI=1S/C21H24N2O7S2/c1-11-16(21(27)29-8-7-28-2)19(32-17(11)18(22)25)23-15(24)10-30-20(26)14-9-12-5-3-4-6-13(12)31-14/h9H,3-8,10H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyVPEXCNHEJLSBMI-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.69
Rot. Bonds9

About [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4004690) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4004690
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Name[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCCC3)sc(C(N)=O)c1C
InChIInChI=1S/C21H24N2O7S2/c1-11-16(21(27)29-8-7-28-2)19(32-17(11)18(22)25)23-15(24)10-30-20(26)14-9-12-5-3-4-6-13(12)31-14/h9H,3-8,10H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyVPEXCNHEJLSBMI-UHFFFAOYSA-N
XLogP2.69
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238838
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2100426
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 24524160
ethyl 2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3986975
[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3670903
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668997
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2413601
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3900198
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650080

Frequently Asked Questions

What is the IUPAC name of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4004690) is [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COCCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCCC3)sc(C(N)=O)c1C.
What is the InChIKey of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is VPEXCNHEJLSBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c1-11-16(21(27)29-8-7-28-2)19(32-17(11)18(22)25)23-15(24)10-30-20(26)14-9-12-5-3-4-6-13(12)31-14/h9H,3-8,10H2,1-2H3,(H2,22,25)(H,23,24).
What are the key properties of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4004690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).