ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C23H27NO5S2 — CID 55544094

IUPACethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C23H27NO5S2/c1-5-29-22(26)20-17-12-13-31(27,28)14-18(17)30-21(20)24-19(25)11-8-15-6-9-16(10-7-15)23(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,24,25)/b11-8+
InChIKeyRJEVFPMEJNXGLO-DHZHZOJOSA-N
MW461.61 g/mol
LogP4.35
Rot. Bonds5

About ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 55544094) has the molecular formula C23H27NO5S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID55544094
Molecular FormulaC23H27NO5S2
Molecular Weight461.61 g/mol
Exact Mass461.13
IUPAC Nameethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C23H27NO5S2/c1-5-29-22(26)20-17-12-13-31(27,28)14-18(17)30-21(20)24-19(25)11-8-15-6-9-16(10-7-15)23(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,24,25)/b11-8+
InChIKeyRJEVFPMEJNXGLO-DHZHZOJOSA-N
XLogP4.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 84560422
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714
ethyl 2-[[2-(4-bromophenyl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602833
2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5161605
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3810464
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498113
propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6103664
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 55544094) is ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc2c1CCS(=O)(=O)C2.
What is the InChIKey of ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is RJEVFPMEJNXGLO-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H27NO5S2/c1-5-29-22(26)20-17-12-13-31(27,28)14-18(17)30-21(20)24-19(25)11-8-15-6-9-16(10-7-15)23(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,24,25)/b11-8+.
What are the key properties of ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 55544094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).