N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide

C17H19N3O3S — CID 97342276

IUPACN-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)c1ccsc1C(=O)N[C@H]1CCc2ncc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H19N3O3S/c1-10(2)14-5-6-24-16(14)17(21)19-12-3-4-15-11(7-12)8-13(9-18-15)20(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeySZQSIUOCXOIYDB-LBPRGKRZSA-N
MW345.42 g/mol
LogP3.46
Rot. Bonds4

About N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide

N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide (PubChem CID 97342276) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide
PubChem CID97342276
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)c1ccsc1C(=O)N[C@H]1CCc2ncc([N+](=O)[O-])cc2C1
InChIInChI=1S/C17H19N3O3S/c1-10(2)14-5-6-24-16(14)17(21)19-12-3-4-15-11(7-12)8-13(9-18-15)20(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeySZQSIUOCXOIYDB-LBPRGKRZSA-N
XLogP3.46
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.46
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-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide (CID 97342276) is N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide is CC(C)c1ccsc1C(=O)N[C@H]1CCc2ncc([N+](=O)[O-])cc2C1.
What is the InChIKey of N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide?
The InChIKey is SZQSIUOCXOIYDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10(2)14-5-6-24-16(14)17(21)19-12-3-4-15-11(7-12)8-13(9-18-15)20(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide?
N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 97342276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).