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

C18H24N2O5S — CID 18581155

IUPAC4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)C(=O)O
InChIInChI=1S/C18H24N2O5S/c1-3-9-19-12(17(22)23)10-14(21)20-16-15(18(24)25-4-2)11-7-5-6-8-13(11)26-16/h3,12,19H,1,4-10H2,2H3,(H,20,21)(H,22,23)
InChIKeyWQMADHGWPRGOAX-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.36
Rot. Bonds9

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

4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid (PubChem CID 18581155) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
PubChem CID18581155
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)C(=O)O
InChIInChI=1S/C18H24N2O5S/c1-3-9-19-12(17(22)23)10-14(21)20-16-15(18(24)25-4-2)11-7-5-6-8-13(11)26-16/h3,12,19H,1,4-10H2,2H3,(H,20,21)(H,22,23)
InChIKeyWQMADHGWPRGOAX-UHFFFAOYSA-N
XLogP2.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592918
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581154
(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 41397640
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 81084186
ethyl 2-[[2-(butan-2-ylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792197
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
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
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014

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-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid (CID 18581155) is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)C(=O)O.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid?
The InChIKey is WQMADHGWPRGOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-3-9-19-12(17(22)23)10-14(21)20-16-15(18(24)25-4-2)11-7-5-6-8-13(11)26-16/h3,12,19H,1,4-10H2,2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid?
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid has a molecular weight of 380.47 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 18581155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).