1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C21H13Cl2F2NO3S2 — CID 4574974

IUPAC1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCC(CNC(=O)c1sc2cc(F)ccc2c1Cl)OC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C21H13Cl2F2NO3S2/c1-9(29-21(28)19-17(23)13-5-3-11(25)7-15(13)31-19)8-26-20(27)18-16(22)12-4-2-10(24)6-14(12)30-18/h2-7,9H,8H2,1H3,(H,26,27)
InChIKeyFBOHDABSBWLISN-UHFFFAOYSA-N
MW500.38 g/mol
LogP6.68
Rot. Bonds5

About 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 4574974) has the molecular formula C21H13Cl2F2NO3S2 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID4574974
Molecular FormulaC21H13Cl2F2NO3S2
Molecular Weight500.38 g/mol
Exact Mass498.97
IUPAC Name1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCC(CNC(=O)c1sc2cc(F)ccc2c1Cl)OC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C21H13Cl2F2NO3S2/c1-9(29-21(28)19-17(23)13-5-3-11(25)7-15(13)31-19)8-26-20(27)18-16(22)12-4-2-10(24)6-14(12)30-18/h2-7,9H,8H2,1H3,(H,26,27)
InChIKeyFBOHDABSBWLISN-UHFFFAOYSA-N
XLogP6.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3-chloro-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 32631497
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529198
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
CID 24678084
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 4574974) is 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is CC(CNC(=O)c1sc2cc(F)ccc2c1Cl)OC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is FBOHDABSBWLISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F2NO3S2/c1-9(29-21(28)19-17(23)13-5-3-11(25)7-15(13)31-19)8-26-20(27)18-16(22)12-4-2-10(24)6-14(12)30-18/h2-7,9H,8H2,1H3,(H,26,27).
What are the key properties of 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 500.38 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4574974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).