N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

C13H11ClN4O4S2 — CID 133440796

IUPACN-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2cn3cc(Cl)ccc3n2)s1
InChIInChI=1S/C13H11ClN4O4S2/c1-24(21,22)12-4-10(18(19)20)13(23-12)15-5-9-7-17-6-8(14)2-3-11(17)16-9/h2-4,6-7,15H,5H2,1H3
InChIKeySURAAAOHQGHRJV-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.97
Rot. Bonds5

About N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133440796) has the molecular formula C13H11ClN4O4S2 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133440796
Molecular FormulaC13H11ClN4O4S2
Molecular Weight386.84 g/mol
Exact Mass385.99
IUPAC NameN-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2cn3cc(Cl)ccc3n2)s1
InChIInChI=1S/C13H11ClN4O4S2/c1-24(21,22)12-4-10(18(19)20)13(23-12)15-5-9-7-17-6-8(14)2-3-11(17)16-9/h2-4,6-7,15H,5H2,1H3
InChIKeySURAAAOHQGHRJV-UHFFFAOYSA-N
XLogP2.97
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
CID 134017948
4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-3-nitrobenzonitrile
CID 134017959
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133444874
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]aniline
CID 78912513
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
4-chloro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-nitroaniline
CID 60631945
5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453437
2-chloro-N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylaniline
CID 107634826
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-3,3-dimethylbutanamide
CID 47150050
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133440796) is N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2cn3cc(Cl)ccc3n2)s1.
What is the InChIKey of N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is SURAAAOHQGHRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O4S2/c1-24(21,22)12-4-10(18(19)20)13(23-12)15-5-9-7-17-6-8(14)2-3-11(17)16-9/h2-4,6-7,15H,5H2,1H3.
What are the key properties of N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 386.84 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133440796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).