(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone

C23H18N2O3S — CID 4134249

IUPAC(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)C1C(c2ccccc2)C([N+](=O)[O-])C2C=Cc3ccccc3N21
InChIInChI=1S/C23H18N2O3S/c26-23(19-11-6-14-29-19)22-20(16-8-2-1-3-9-16)21(25(27)28)18-13-12-15-7-4-5-10-17(15)24(18)22/h1-14,18,20-22H
InChIKeyIVXTXTKDOXPLHH-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.64
Rot. Bonds4

About (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone

(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone (PubChem CID 4134249) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone
PubChem CID4134249
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)C1C(c2ccccc2)C([N+](=O)[O-])C2C=Cc3ccccc3N21
InChIInChI=1S/C23H18N2O3S/c26-23(19-11-6-14-29-19)22-20(16-8-2-1-3-9-16)21(25(27)28)18-13-12-15-7-4-5-10-17(15)24(18)22/h1-14,18,20-22H
InChIKeyIVXTXTKDOXPLHH-UHFFFAOYSA-N
XLogP4.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
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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Related Compounds

[(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 51665477
[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 42387280
[(1S,2S,3S,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 41012642
[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 100857544
(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124789272
[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 100862051
(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98446739
(1S,2R,3aR)-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 93116481
(1R,2R,3aR)-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 6589027
[(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone
CID 41012654
[(1R,2R,3S,3aS)-2-(4-hydroxy-3-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 124817461
[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone
CID 40894014

Frequently Asked Questions

What is the IUPAC name of (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone?
The IUPAC name of (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone (CID 4134249) is (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone is O=C(c1cccs1)C1C(c2ccccc2)C([N+](=O)[O-])C2C=Cc3ccccc3N21.
What is the InChIKey of (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone?
The InChIKey is IVXTXTKDOXPLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-23(19-11-6-14-29-19)22-20(16-8-2-1-3-9-16)21(25(27)28)18-13-12-15-7-4-5-10-17(15)24(18)22/h1-14,18,20-22H.
What are the key properties of (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone?
(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone has a molecular weight of 402.48 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 4134249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).