[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C25H18ClNO5S — CID 2098410

IUPAC[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1sc3ccccc3c1Cl)oc1ccccc12
InChIInChI=1S/C25H18ClNO5S/c1-13(31-25(29)23-22(26)15-8-4-6-10-21(15)33-23)24(28)27-17-12-19-16(11-20(17)30-2)14-7-3-5-9-18(14)32-19/h3-13H,1-2H3,(H,27,28)/t13-/m1/s1
InChIKeyONEXUIGTLQYESR-CYBMUJFWSA-N
MW479.94 g/mol
LogP6.65
Rot. Bonds5

About [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2098410) has the molecular formula C25H18ClNO5S and a molecular weight of 479.94 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2098410
Molecular FormulaC25H18ClNO5S
Molecular Weight479.94 g/mol
Exact Mass479.06
IUPAC Name[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1sc3ccccc3c1Cl)oc1ccccc12
InChIInChI=1S/C25H18ClNO5S/c1-13(31-25(29)23-22(26)15-8-4-6-10-21(15)33-23)24(28)27-17-12-19-16(11-20(17)30-2)14-7-3-5-9-18(14)32-19/h3-13H,1-2H3,(H,27,28)/t13-/m1/s1
InChIKeyONEXUIGTLQYESR-CYBMUJFWSA-N
XLogP6.65
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

3-chloro-N-(2-methoxydibenzofuran-3-yl)-1-benzothiophene-2-carboxamide
CID 3922547
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 4802218
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811454
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 7890835
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783804
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 3980526
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 41152870
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824744
[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761180
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717571
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821691

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2098410) is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1sc3ccccc3c1Cl)oc1ccccc12.
What is the InChIKey of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ONEXUIGTLQYESR-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H18ClNO5S/c1-13(31-25(29)23-22(26)15-8-4-6-10-21(15)33-23)24(28)27-17-12-19-16(11-20(17)30-2)14-7-3-5-9-18(14)32-19/h3-13H,1-2H3,(H,27,28)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 479.94 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2098410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).