3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide

C35H25ClN4O6S — CID 124600418

IUPAC3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide
SMILESC[C@H]1C[C@@H](N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H25ClN4O6S/c1-20-17-28(25-13-7-8-14-27(25)38(20)30(41)19-37-33(42)23-11-5-6-12-24(23)34(37)43)39(21-9-3-2-4-10-21)35(44)32-31(36)26-16-15-22(40(45)46)18-29(26)47-32/h2-16,18,20,28H,17,19H2,1H3/t20-,28+/m0/s1
InChIKeyJYVXLXLGVVOETR-WTYVLRPYSA-N
MW665.13 g/mol
LogP7.27
Rot. Bonds6

About 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 124600418) has the molecular formula C35H25ClN4O6S and a molecular weight of 665.13 g/mol. Its IUPAC name is 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide
PubChem CID124600418
Molecular FormulaC35H25ClN4O6S
Molecular Weight665.13 g/mol
Exact Mass664.12
IUPAC Name3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide
SMILESC[C@H]1C[C@@H](N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H25ClN4O6S/c1-20-17-28(25-13-7-8-14-27(25)38(20)30(41)19-37-33(42)23-11-5-6-12-24(23)34(37)43)39(21-9-3-2-4-10-21)35(44)32-31(36)26-16-15-22(40(45)46)18-29(26)47-32/h2-16,18,20,28H,17,19H2,1H3/t20-,28+/m0/s1
InChIKeyJYVXLXLGVVOETR-WTYVLRPYSA-N
XLogP7.27
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.13
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide
CID 1048617
3-chloro-N-[(2S,4R)-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenyl-1-benzothiophene-2-carboxamide
CID 124544066
N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide
CID 40901409
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide
CID 1421350
N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide
CID 1151170
N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide
CID 1103983
N-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 98063589
(E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide
CID 98066825
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 1100225
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpropanamide
CID 3103979
(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone
CID 1116784

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide (CID 124600418) is 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide is C[C@H]1C[C@@H](N(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is JYVXLXLGVVOETR-WTYVLRPYSA-N. The full InChI is InChI=1S/C35H25ClN4O6S/c1-20-17-28(25-13-7-8-14-27(25)38(20)30(41)19-37-33(42)23-11-5-6-12-24(23)34(37)43)39(21-9-3-2-4-10-21)35(44)32-31(36)26-16-15-22(40(45)46)18-29(26)47-32/h2-16,18,20,28H,17,19H2,1H3/t20-,28+/m0/s1.
What are the key properties of 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 665.13 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,4R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-6-nitro-N-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124600418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).