N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide

C16H15N3O4S — CID 70422048

IUPACN-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide
SMILESCN1C(=O)C(C)(C)c2cc(NC(=O)c3cccs3)c([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O4S/c1-16(2)9-7-10(17-14(20)13-5-4-6-24-13)12(19(22)23)8-11(9)18(3)15(16)21/h4-8H,1-3H3,(H,17,20)
InChIKeyYSCRXGNBYYWQHO-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.16
Rot. Bonds3

About N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide

N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide (PubChem CID 70422048) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide
PubChem CID70422048
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide
SMILESCN1C(=O)C(C)(C)c2cc(NC(=O)c3cccs3)c([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O4S/c1-16(2)9-7-10(17-14(20)13-5-4-6-24-13)12(19(22)23)8-11(9)18(3)15(16)21/h4-8H,1-3H3,(H,17,20)
InChIKeyYSCRXGNBYYWQHO-UHFFFAOYSA-N
XLogP3.16
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide (CID 70422048) is N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide is CN1C(=O)C(C)(C)c2cc(NC(=O)c3cccs3)c([N+](=O)[O-])cc21.
What is the InChIKey of N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide?
The InChIKey is YSCRXGNBYYWQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-16(2)9-7-10(17-14(20)13-5-4-6-24-13)12(19(22)23)8-11(9)18(3)15(16)21/h4-8H,1-3H3,(H,17,20).
What are the key properties of N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide?
N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 70422048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).