[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C21H19N3O4S — CID 9334464

IUPAC[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N[C@H](C)c3ccco3)cc12
InChIInChI=1S/C21H19N3O4S/c1-13-16-11-18(29-20(16)24(23-13)15-7-4-3-5-8-15)21(26)28-12-19(25)22-14(2)17-9-6-10-27-17/h3-11,14H,12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyKCGGKCJXQYOZKC-CQSZACIVSA-N
MW409.47 g/mol
LogP4.02
Rot. Bonds6

About [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 9334464) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID9334464
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N[C@H](C)c3ccco3)cc12
InChIInChI=1S/C21H19N3O4S/c1-13-16-11-18(29-20(16)24(23-13)15-7-4-3-5-8-15)21(26)28-12-19(25)22-14(2)17-9-6-10-27-17/h3-11,14H,12H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyKCGGKCJXQYOZKC-CQSZACIVSA-N
XLogP4.02
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
N-[3-(tert-butylamino)-1-(furan-2-yl)-3-oxopropyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 22298610
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334496
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527279
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 3627450
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 9334464) is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N[C@H](C)c3ccco3)cc12.
What is the InChIKey of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is KCGGKCJXQYOZKC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-16-11-18(29-20(16)24(23-13)15-7-4-3-5-8-15)21(26)28-12-19(25)22-14(2)17-9-6-10-27-17/h3-11,14H,12H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 9334464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).