7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate

C19H26N2O5S — CID 156754769

IUPAC7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O5S/c1-5-25-17(23)13-12-7-6-10-21(18(24)26-19(2,3)4)16(12)27-15(13)20-14(22)11-8-9-11/h11H,5-10H2,1-4H3,(H,20,22)
InChIKeyARMNIWJKPCMQKP-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.96
Rot. Bonds4

About 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate

7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate (PubChem CID 156754769) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
PubChem CID156754769
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O5S/c1-5-25-17(23)13-12-7-6-10-21(18(24)26-19(2,3)4)16(12)27-15(13)20-14(22)11-8-9-11/h11H,5-10H2,1-4H3,(H,20,22)
InChIKeyARMNIWJKPCMQKP-UHFFFAOYSA-N
XLogP3.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
CID 68906801
7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate
CID 146284187
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
ethyl (6R)-2-(cyclopropanecarbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756952
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl 2-(cyclopentanecarbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950054
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23764796

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate (CID 156754769) is 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate is CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
The InChIKey is ARMNIWJKPCMQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-5-25-17(23)13-12-7-6-10-21(18(24)26-19(2,3)4)16(12)27-15(13)20-14(22)11-8-9-11/h11H,5-10H2,1-4H3,(H,20,22).
What are the key properties of 7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.96, 4 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-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate is sourced from PubChem (CID 156754769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).