ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H26N2O7S — CID 3890629

IUPACethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C24H26N2O7S/c1-3-18(33-20(27)14-11-15-9-12-16(13-10-15)26(30)31)22(28)25-23-21(24(29)32-4-2)17-7-5-6-8-19(17)34-23/h9-14,18H,3-8H2,1-2H3,(H,25,28)
InChIKeyAVRCPIMJGDXWRP-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.69
Rot. Bonds9

About ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3890629) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3890629
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Nameethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C24H26N2O7S/c1-3-18(33-20(27)14-11-15-9-12-16(13-10-15)26(30)31)22(28)25-23-21(24(29)32-4-2)17-7-5-6-8-19(17)34-23/h9-14,18H,3-8H2,1-2H3,(H,25,28)
InChIKeyAVRCPIMJGDXWRP-UHFFFAOYSA-N
XLogP4.69
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2885918
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1008170
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817
ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43907327
3-O-ethyl 6-O-methyl 2-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018027
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916380
ethyl 2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92647299
ethyl 2-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42082917
ethyl 2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9181465
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3890629) is ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)OC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AVRCPIMJGDXWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-3-18(33-20(27)14-11-15-9-12-16(13-10-15)26(30)31)22(28)25-23-21(24(29)32-4-2)17-7-5-6-8-19(17)34-23/h9-14,18H,3-8H2,1-2H3,(H,25,28).
What are the key properties of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3890629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).