[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate

C26H24N4O4S — CID 2107580

IUPAC[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate
SMILESCc1c(NC(=O)[C@@H](C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H24N4O4S/c1-15-22(24(32)30(29(15)4)17-10-6-5-7-11-17)27-23(31)16(2)34-26(33)21-14-19-18-12-8-9-13-20(18)28(3)25(19)35-21/h5-14,16H,1-4H3,(H,27,31)/t16-/m1/s1
InChIKeySMXDYHNHMSPPHN-MRXNPFEDSA-N
MW488.57 g/mol
LogP4.37
Rot. Bonds5

About [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate (PubChem CID 2107580) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate
PubChem CID2107580
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate
SMILESCc1c(NC(=O)[C@@H](C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H24N4O4S/c1-15-22(24(32)30(29(15)4)17-10-6-5-7-11-17)27-23(31)16(2)34-26(33)21-14-19-18-12-8-9-13-20(18)28(3)25(19)35-21/h5-14,16H,1-4H3,(H,27,31)/t16-/m1/s1
InChIKeySMXDYHNHMSPPHN-MRXNPFEDSA-N
XLogP4.37
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 31229708
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 41096022
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7415989
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 23991298

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate?
The IUPAC name of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate (CID 2107580) is [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate?
The canonical SMILES for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate is Cc1c(NC(=O)[C@@H](C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate?
The InChIKey is SMXDYHNHMSPPHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-15-22(24(32)30(29(15)4)17-10-6-5-7-11-17)27-23(31)16(2)34-26(33)21-14-19-18-12-8-9-13-20(18)28(3)25(19)35-21/h5-14,16H,1-4H3,(H,27,31)/t16-/m1/s1.
What are the key properties of [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate?
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-methylthieno[2,3-b]indole-2-carboxylate is sourced from PubChem (CID 2107580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).