(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone

C15H13ClN2O3S — CID 67757398

IUPAC(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(NC=C[N+](=O)[O-])s1
InChIInChI=1S/C15H13ClN2O3S/c1-2-10-9-12(15(22-10)17-7-8-18(20)21)14(19)11-5-3-4-6-13(11)16/h3-9,17H,2H2,1H3
InChIKeyCNNMASMCXWFWRW-UHFFFAOYSA-N
MW336.80 g/mol
LogP4.35
Rot. Bonds6

About (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone

(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone (PubChem CID 67757398) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone
PubChem CID67757398
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(NC=C[N+](=O)[O-])s1
InChIInChI=1S/C15H13ClN2O3S/c1-2-10-9-12(15(22-10)17-7-8-18(20)21)14(19)11-5-3-4-6-13(11)16/h3-9,17H,2H2,1H3
InChIKeyCNNMASMCXWFWRW-UHFFFAOYSA-N
XLogP4.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 54.35
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-chlorophenyl)-[5-methyl-2-[[(E)-2-nitroethenyl]amino]phenyl]methanone
CID 15035196
(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
CID 19787175
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
3-(2-chlorophenyl)-5-ethyl-2-nitrothiophene
CID 57025516
N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 19085277
(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 19085297
[5-chloro-2-(2,2-dimethylpropylamino)thiophen-3-yl]-(2-chlorophenyl)methanone
CID 21465909
ethyl 5-ethyl-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19203695
(2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide
CID 139636367
5-ethyl-2-[(3-hydroxy-2-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 82810194
N-[5-ethyl-3-(2-methoxybenzoyl)thiophen-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 3195606

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone (CID 67757398) is (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone is CCc1cc(C(=O)c2ccccc2Cl)c(NC=C[N+](=O)[O-])s1.
What is the InChIKey of (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone?
The InChIKey is CNNMASMCXWFWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-2-10-9-12(15(22-10)17-7-8-18(20)21)14(19)11-5-3-4-6-13(11)16/h3-9,17H,2H2,1H3.
What are the key properties of (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone?
(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone has a molecular weight of 336.80 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone is sourced from PubChem (CID 67757398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).