4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C21H25N3O5S — CID 16800075

IUPAC4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCCOC(=O)c1c(NC(=O)CC(NCc2cccnc2)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-2-29-21(28)18-14-7-3-4-8-16(14)30-19(18)24-17(25)10-15(20(26)27)23-12-13-6-5-9-22-11-13/h5-6,9,11,15,23H,2-4,7-8,10,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyMSLVRMSGZQSITE-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.77
Rot. Bonds9

About 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 16800075) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID16800075
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCCOC(=O)c1c(NC(=O)CC(NCc2cccnc2)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C21H25N3O5S/c1-2-29-21(28)18-14-7-3-4-8-16(14)30-19(18)24-17(25)10-15(20(26)27)23-12-13-6-5-9-22-11-13/h5-6,9,11,15,23H,2-4,7-8,10,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyMSLVRMSGZQSITE-UHFFFAOYSA-N
XLogP2.77
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16195926
diethyl 2-[(2-pyridin-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57403110
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2505216
3-((3-(Ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)pyrazine-2-carboxylic acid
CID 3535870
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
[1-[(3-Ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3375723
4,5-Dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3476719
1-({[3-(Ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)pyridin-1-ium chloride
CID 16192696
Ethyl 5-phenyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate
CID 1182634

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 16800075) is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is CCOC(=O)c1c(NC(=O)CC(NCc2cccnc2)C(=O)O)sc2c1CCCC2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is MSLVRMSGZQSITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-2-29-21(28)18-14-7-3-4-8-16(14)30-19(18)24-17(25)10-15(20(26)27)23-12-13-6-5-9-22-11-13/h5-6,9,11,15,23H,2-4,7-8,10,12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 431.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 16800075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).