(2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide

C20H26N4O3S — CID 30862339

IUPAC(2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1c2c(nn1CC(=O)NCCOC)CSC2)c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-3-15(14-7-5-4-6-8-14)20(26)22-19-16-12-28-13-17(16)23-24(19)11-18(25)21-9-10-27-2/h4-8,15H,3,9-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyUKCSVFPSMDPVAG-HNNXBMFYSA-N
MW402.52 g/mol
LogP2.52
Rot. Bonds9

About (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide

(2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (PubChem CID 30862339) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
PubChem CID30862339
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1c2c(nn1CC(=O)NCCOC)CSC2)c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-3-15(14-7-5-4-6-8-14)20(26)22-19-16-12-28-13-17(16)23-24(19)11-18(25)21-9-10-27-2/h4-8,15H,3,9-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyUKCSVFPSMDPVAG-HNNXBMFYSA-N
XLogP2.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862221
3,5-dimethoxy-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862305
N-(2-methoxyethyl)-2-[3-[(2-naphthalen-2-yloxyacetyl)amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
CID 30862330
2,5-dichloro-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862310
N-benzyl-2-[3-[(2-methoxyacetyl)amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
CID 30862680
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7096440
3,4-dimethyl-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862163
(2R)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7031825
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
CID 30862726
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,2-dimethylpropanamide
CID 30862717
N-(furan-2-ylmethyl)-2-[3-[(2-methoxyacetyl)amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
CID 30862566
(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2218642

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (CID 30862339) is (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1c2c(nn1CC(=O)NCCOC)CSC2)c1ccccc1.
What is the InChIKey of (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The InChIKey is UKCSVFPSMDPVAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-15(14-7-5-4-6-8-14)20(26)22-19-16-12-28-13-17(16)23-24(19)11-18(25)21-9-10-27-2/h4-8,15H,3,9-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
(2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide has a molecular weight of 402.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is sourced from PubChem (CID 30862339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).