[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

C22H15N3O3S — CID 9309854

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)Nc1sccc1C#N
InChIInChI=1S/C22H15N3O3S/c1-14(20(26)25-21-16(13-24)10-11-29-21)28-22(27)19-9-5-4-8-18(19)17-7-3-2-6-15(17)12-23/h2-11,14H,1H3,(H,25,26)/t14-/m1/s1
InChIKeyHWVBDRBROAVPJU-CQSZACIVSA-N
MW401.45 g/mol
LogP4.34
Rot. Bonds5

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (PubChem CID 9309854) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
PubChem CID9309854
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)Nc1sccc1C#N
InChIInChI=1S/C22H15N3O3S/c1-14(20(26)25-21-16(13-24)10-11-29-21)28-22(27)19-9-5-4-8-18(19)17-7-3-2-6-15(17)12-23/h2-11,14H,1H3,(H,25,26)/t14-/m1/s1
InChIKeyHWVBDRBROAVPJU-CQSZACIVSA-N
XLogP4.34
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
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[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309839
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522074
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 43056303
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550104
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 18090855
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851201
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (CID 9309854) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is C[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)Nc1sccc1C#N.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The InChIKey is HWVBDRBROAVPJU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H15N3O3S/c1-14(20(26)25-21-16(13-24)10-11-29-21)28-22(27)19-9-5-4-8-18(19)17-7-3-2-6-15(17)12-23/h2-11,14H,1H3,(H,25,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate has a molecular weight of 401.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 9309854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).