(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide

C17H16N4O4S — CID 2586033

IUPAC(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O4S/c1-10(26-17-19-12-5-3-4-6-13(12)20-17)16(22)18-14-9-11(21(23)24)7-8-15(14)25-2/h3-10H,1-2H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyDAMKAQHGECXRGO-JTQLQIEISA-N
MW372.41 g/mol
LogP3.60
Rot. Bonds6

About (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2586033) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2586033
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O4S/c1-10(26-17-19-12-5-3-4-6-13(12)20-17)16(22)18-14-9-11(21(23)24)7-8-15(14)25-2/h3-10H,1-2H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyDAMKAQHGECXRGO-JTQLQIEISA-N
XLogP3.60
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7756147
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686154
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136685390
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7246678
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2586033) is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is DAMKAQHGECXRGO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-10(26-17-19-12-5-3-4-6-13(12)20-17)16(22)18-14-9-11(21(23)24)7-8-15(14)25-2/h3-10H,1-2H3,(H,18,22)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 372.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2586033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).