tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H31NO7S — CID 70426901

IUPACtert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Oc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CC(C)CC3)cc1OC(C)=O
InChIInChI=1S/C27H31NO7S/c1-15-7-11-22-19(13-15)24(26(32)35-27(4,5)6)25(36-22)28-23(31)12-9-18-8-10-20(33-16(2)29)21(14-18)34-17(3)30/h8-10,12,14-15H,7,11,13H2,1-6H3,(H,28,31)
InChIKeyZACHZXOKABVFIH-UHFFFAOYSA-N
MW513.61 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 70426901) has the molecular formula C27H31NO7S and a molecular weight of 513.61 g/mol. Its IUPAC name is tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID70426901
Molecular FormulaC27H31NO7S
Molecular Weight513.61 g/mol
Exact Mass513.18
IUPAC Nametert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Oc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CC(C)CC3)cc1OC(C)=O
InChIInChI=1S/C27H31NO7S/c1-15-7-11-22-19(13-15)24(26(32)35-27(4,5)6)25(36-22)28-23(31)12-9-18-8-10-20(33-16(2)29)21(14-18)34-17(3)30/h8-10,12,14-15H,7,11,13H2,1-6H3,(H,28,31)
InChIKeyZACHZXOKABVFIH-UHFFFAOYSA-N
XLogP5.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5046303
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6009219
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 (6R)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538564
ethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538565
methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3408187
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4167477
propan-2-yl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6068784
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621282
propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3264575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 70426901) is tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Oc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CC(C)CC3)cc1OC(C)=O.
What is the InChIKey of tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZACHZXOKABVFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO7S/c1-15-7-11-22-19(13-15)24(26(32)35-27(4,5)6)25(36-22)28-23(31)12-9-18-8-10-20(33-16(2)29)21(14-18)34-17(3)30/h8-10,12,14-15H,7,11,13H2,1-6H3,(H,28,31).
What are the key properties of tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 513.61 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 70426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).