N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide

C19H17N5O5S — CID 30862709

IUPACN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Cn1nc2c(c1NC(=O)c1ccc([N+](=O)[O-])o1)CSC2)NCc1ccccc1
InChIInChI=1S/C19H17N5O5S/c25-16(20-8-12-4-2-1-3-5-12)9-23-18(13-10-30-11-14(13)22-23)21-19(26)15-6-7-17(29-15)24(27)28/h1-7H,8-11H2,(H,20,25)(H,21,26)
InChIKeyUKNCHSIGTMVQRO-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.70
Rot. Bonds7

About N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide

N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide (PubChem CID 30862709) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide
PubChem CID30862709
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC NameN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Cn1nc2c(c1NC(=O)c1ccc([N+](=O)[O-])o1)CSC2)NCc1ccccc1
InChIInChI=1S/C19H17N5O5S/c25-16(20-8-12-4-2-1-3-5-12)9-23-18(13-10-30-11-14(13)22-23)21-19(26)15-6-7-17(29-15)24(27)28/h1-7H,8-11H2,(H,20,25)(H,21,26)
InChIKeyUKNCHSIGTMVQRO-UHFFFAOYSA-N
XLogP2.70
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 30862682
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,2-dimethylpropanamide
CID 30862717
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
CID 30862726
N-benzyl-2-[3-[(2-methoxyacetyl)amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
CID 30862680
N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 30862815
5-bromo-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 30862452
2-(3-acetamido-4,6-dihydrothieno[3,4-c]pyrazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 30862561
2-chloro-N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862513
2-(4-nitrophenyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7484062
N-(furan-2-ylmethyl)-2-[3-[(2-methoxyacetyl)amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
CID 30862566
3,4-dimethyl-N-[2-[2-oxo-2-(propylamino)ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862163
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide (CID 30862709) is N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide is O=C(Cn1nc2c(c1NC(=O)c1ccc([N+](=O)[O-])o1)CSC2)NCc1ccccc1.
What is the InChIKey of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is UKNCHSIGTMVQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c25-16(20-8-12-4-2-1-3-5-12)9-23-18(13-10-30-11-14(13)22-23)21-19(26)15-6-7-17(29-15)24(27)28/h1-7H,8-11H2,(H,20,25)(H,21,26).
What are the key properties of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide?
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 30862709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).