tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate

C23H27N3O4S — CID 153397314

IUPACtert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate
SMILESCNc1cccc(-c2csc3c(=O)cc(N4CCN(C(=O)OC(C)(C)C)CC4)oc23)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(28)26-10-8-25(9-11-26)19-13-18(27)21-20(29-19)17(14-31-21)15-6-5-7-16(12-15)24-4/h5-7,12-14,24H,8-11H2,1-4H3
InChIKeyBJDTZRJKVQCDNG-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate (PubChem CID 153397314) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate
PubChem CID153397314
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nametert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate
SMILESCNc1cccc(-c2csc3c(=O)cc(N4CCN(C(=O)OC(C)(C)C)CC4)oc23)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(28)26-10-8-25(9-11-26)19-13-18(27)21-20(29-19)17(14-31-21)15-6-5-7-16(12-15)24-4/h5-7,12-14,24H,8-11H2,1-4H3
InChIKeyBJDTZRJKVQCDNG-UHFFFAOYSA-N
XLogP4.62
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-bromo-7-oxothieno[3,2-b]pyran-5-yl)piperazine-1-carboxylate;tert-butyl 4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 157460260
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
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CID 23533373
tert-butyl 4-[[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate
CID 90815880
tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
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CID 163229877
tert-butyl 4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 57414342
2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate
CID 157160803
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
CID 71484907
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3-phenylphenyl)carbamoyl]thiophen-3-yl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate (CID 153397314) is tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate is CNc1cccc(-c2csc3c(=O)cc(N4CCN(C(=O)OC(C)(C)C)CC4)oc23)c1.
What is the InChIKey of tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate?
The InChIKey is BJDTZRJKVQCDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)30-22(28)26-10-8-25(9-11-26)19-13-18(27)21-20(29-19)17(14-31-21)15-6-5-7-16(12-15)24-4/h5-7,12-14,24H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 153397314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).