3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate

C42H38Cl2F4N2O11S2 — CID 160518001

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCOCCCO.COCCCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1F.NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Cl)c23)c(F)c1
InChIInChI=1S/C21H18ClF2NO5S.C17H10ClF2NO4S.C4H10O2/c1-28-6-3-7-29-21(27)19-12(17-13(22)4-2-5-16(17)31-19)10-30-18-14(23)8-11(20(25)26)9-15(18)24;18-9-2-1-3-12-13(9)8(15(26-12)17(23)24)6-25-14-10(19)4-7(16(21)22)5-11(14)20;1-6-4-2-3-5/h2,4-5,8-9H,3,6-7,10H2,1H3,(H2,25,26);1-5H,6H2,(H2,21,22)(H,23,24);5H,2-4H2,1H3
InChIKeyQTXGYGTYZCRFTH-UHFFFAOYSA-N
MW957.80 g/mol
LogP8.93
Rot. Bonds17

About 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 160518001) has the molecular formula C42H38Cl2F4N2O11S2 and a molecular weight of 957.80 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID160518001
Molecular FormulaC42H38Cl2F4N2O11S2
Molecular Weight957.80 g/mol
Exact Mass956.12
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCOCCCO.COCCCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1F.NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Cl)c23)c(F)c1
InChIInChI=1S/C21H18ClF2NO5S.C17H10ClF2NO4S.C4H10O2/c1-28-6-3-7-29-21(27)19-12(17-13(22)4-2-5-16(17)31-19)10-30-18-14(23)8-11(20(25)26)9-15(18)24;18-9-2-1-3-12-13(9)8(15(26-12)17(23)24)6-25-14-10(19)4-7(16(21)22)5-11(14)20;1-6-4-2-3-5/h2,4-5,8-9H,3,6-7,10H2,1H3,(H2,25,26);1-5H,6H2,(H2,21,22)(H,23,24);5H,2-4H2,1H3
InChIKeyQTXGYGTYZCRFTH-UHFFFAOYSA-N
XLogP8.93
TPSA206.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.80
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate (CID 160518001) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate is COCCCO.COCCCOC(=O)c1sc2cccc(Cl)c2c1COc1c(F)cc(C(N)=O)cc1F.NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(Cl)c23)c(F)c1.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is QTXGYGTYZCRFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO5S.C17H10ClF2NO4S.C4H10O2/c1-28-6-3-7-29-21(27)19-12(17-13(22)4-2-5-16(17)31-19)10-30-18-14(23)8-11(20(25)26)9-15(18)24;18-9-2-1-3-12-13(9)8(15(26-12)17(23)24)6-25-14-10(19)4-7(16(21)22)5-11(14)20;1-6-4-2-3-5/h2,4-5,8-9H,3,6-7,10H2,1H3,(H2,25,26);1-5H,6H2,(H2,21,22)(H,23,24);5H,2-4H2,1H3.
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 957.80 g/mol, XLogP of 8.93, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 160518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).