ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate

C21H22F2N2O4S2 — CID 118158594

IUPACethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C)cs2)CCC(F)(F)C3)CCOC1
InChIInChI=1S/C21H22F2N2O4S2/c1-3-29-20(27)14-9-28-7-5-12(14)17(26)25-19-16(18-24-11(2)10-30-18)13-4-6-21(22,23)8-15(13)31-19/h10H,3-9H2,1-2H3,(H,25,26)
InChIKeyQEJNZPQOMKJSQA-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.52
Rot. Bonds5

About ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate

ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 118158594) has the molecular formula C21H22F2N2O4S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID118158594
Molecular FormulaC21H22F2N2O4S2
Molecular Weight468.55 g/mol
Exact Mass468.10
IUPAC Nameethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C)cs2)CCC(F)(F)C3)CCOC1
InChIInChI=1S/C21H22F2N2O4S2/c1-3-29-20(27)14-9-28-7-5-12(14)17(26)25-19-16(18-24-11(2)10-30-18)13-4-6-21(22,23)8-15(13)31-19/h10H,3-9H2,1-2H3,(H,25,26)
InChIKeyQEJNZPQOMKJSQA-UHFFFAOYSA-N
XLogP4.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate with MolForge

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Related Compounds

2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 72734605
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281483
N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281473
ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734419
3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158787
[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
CID 121281221
N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281577
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]cyclopentene-1-carboxamide
CID 121281743
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 118158772
[3-[[6,6-difluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
CID 121281318

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate (CID 118158594) is ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C)cs2)CCC(F)(F)C3)CCOC1.
What is the InChIKey of ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is QEJNZPQOMKJSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S2/c1-3-29-20(27)14-9-28-7-5-12(14)17(26)25-19-16(18-24-11(2)10-30-18)13-4-6-21(22,23)8-15(13)31-19/h10H,3-9H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate?
ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 118158594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).