(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C21H20N4O3S — CID 94618413

IUPAC(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H20N4O3S/c1-14(29-17-6-4-16(5-7-17)25(27)28)21(26)24-11-8-15(9-12-24)19-13-23-20-18(19)3-2-10-22-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyOOEFWFRENSOJBD-AWEZNQCLSA-N
MW408.48 g/mol
LogP4.27
Rot. Bonds5

About (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 94618413) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID94618413
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H20N4O3S/c1-14(29-17-6-4-16(5-7-17)25(27)28)21(26)24-11-8-15(9-12-24)19-13-23-20-18(19)3-2-10-22-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyOOEFWFRENSOJBD-AWEZNQCLSA-N
XLogP4.27
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.27
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 (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 94618413) is (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is OOEFWFRENSOJBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14(29-17-6-4-16(5-7-17)25(27)28)21(26)24-11-8-15(9-12-24)19-13-23-20-18(19)3-2-10-22-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 408.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 94618413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).