7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate

C21H29NO5S — CID 146284187

IUPAC7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29NO5S/c1-5-26-20(25)16-14-8-6-7-13(19(24)27-21(2,3)4)11-15(14)28-18(16)22-17(23)12-9-10-12/h12-13H,5-11H2,1-4H3,(H,22,23)
InChIKeyBILMLZDAZOVVDH-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.11
Rot. Bonds5

About 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate

7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate (PubChem CID 146284187) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate
PubChem CID146284187
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29NO5S/c1-5-26-20(25)16-14-8-6-7-13(19(24)27-21(2,3)4)11-15(14)28-18(16)22-17(23)12-9-10-12/h12-13H,5-11H2,1-4H3,(H,22,23)
InChIKeyBILMLZDAZOVVDH-UHFFFAOYSA-N
XLogP4.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate with MolForge

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Related Compounds

ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl (6R)-2-(cyclopropanecarbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756952
7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
CID 156754769
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
ethyl 2-(cyclopentanecarbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950054
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51393856
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate (CID 146284187) is 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate is CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate?
The InChIKey is BILMLZDAZOVVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-5-26-20(25)16-14-8-6-7-13(19(24)27-21(2,3)4)11-15(14)28-18(16)22-17(23)12-9-10-12/h12-13H,5-11H2,1-4H3,(H,22,23).
What are the key properties of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate?
7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate has a molecular weight of 407.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate is sourced from PubChem (CID 146284187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).