2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C12H12ClN3O3S — CID 62050506

IUPAC2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccc(Cl)s1
InChIInChI=1S/C12H12ClN3O3S/c1-15(6-9-2-3-12(13)20-9)7-11(17)10-4-8(5-14-10)16(18)19/h2-5,14H,6-7H2,1H3
InChIKeyPFRNYLYHDNZNFZ-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.95
Rot. Bonds6

About 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 62050506) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID62050506
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccc(Cl)s1
InChIInChI=1S/C12H12ClN3O3S/c1-15(6-9-2-3-12(13)20-9)7-11(17)10-4-8(5-14-10)16(18)19/h2-5,14H,6-7H2,1H3
InChIKeyPFRNYLYHDNZNFZ-UHFFFAOYSA-N
XLogP2.95
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.95
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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Related Compounds

2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
2-[(3-chlorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62053234
2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62037696
2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62052394
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,4-dihydroxyphenyl)ethanone
CID 62053041
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
CID 62036470
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63565774
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60676850

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 62050506) is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is PFRNYLYHDNZNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-15(6-9-2-3-12(13)20-9)7-11(17)10-4-8(5-14-10)16(18)19/h2-5,14H,6-7H2,1H3.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 313.77 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 62050506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).