methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate

C18H13N5O4S — CID 168547927

IUPACmethyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Sc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13N5O4S/c1-27-18(24)16-15(20)11(9-19)10-22(16)12-4-6-13(7-5-12)28-17-14(23(25)26)3-2-8-21-17/h2-8,10H,20H2,1H3
InChIKeyDCTYEBFNGMIBLB-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.17
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168547927) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate
PubChem CID168547927
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Sc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H13N5O4S/c1-27-18(24)16-15(20)11(9-19)10-22(16)12-4-6-13(7-5-12)28-17-14(23(25)26)3-2-8-21-17/h2-8,10H,20H2,1H3
InChIKeyDCTYEBFNGMIBLB-UHFFFAOYSA-N
XLogP3.17
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168549900
methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
CID 168546768
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate (CID 168547927) is methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Sc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is DCTYEBFNGMIBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-27-18(24)16-15(20)11(9-19)10-22(16)12-4-6-13(7-5-12)28-17-14(23(25)26)3-2-8-21-17/h2-8,10H,20H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).