(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C27H19N3O3S2 — CID 4306761

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc12
InChIInChI=1S/C27H19N3O3S2/c1-17-19-15-24(35-26(19)30(28-17)18-9-3-2-4-10-18)27(32)33-16-25(31)29-20-11-5-7-13-22(20)34-23-14-8-6-12-21(23)29/h2-15H,16H2,1H3
InChIKeyMKJKZRPVCSFAST-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.38
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 4306761) has the molecular formula C27H19N3O3S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID4306761
Molecular FormulaC27H19N3O3S2
Molecular Weight497.60 g/mol
Exact Mass497.09
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc12
InChIInChI=1S/C27H19N3O3S2/c1-17-19-15-24(35-26(19)30(28-17)18-9-3-2-4-10-18)27(32)33-16-25(31)29-20-11-5-7-13-22(20)34-23-14-8-6-12-21(23)29/h2-15H,16H2,1H3
InChIKeyMKJKZRPVCSFAST-UHFFFAOYSA-N
XLogP6.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664430
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8000889
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 4306761) is (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc12.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is MKJKZRPVCSFAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S2/c1-17-19-15-24(35-26(19)30(28-17)18-9-3-2-4-10-18)27(32)33-16-25(31)29-20-11-5-7-13-22(20)34-23-14-8-6-12-21(23)29/h2-15H,16H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 4306761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).