2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one

C16H15ClN2O3S — CID 54284844

IUPAC2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1C(=O)C(=CN(C)C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3S/c1-10-6-7-23-16(10)15(20)13(9-18(2)3)12-5-4-11(17)8-14(12)19(21)22/h4-9H,1-3H3
InChIKeyRTJRCOXSOUDFGH-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.40
Rot. Bonds5

About 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one

2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 54284844) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID54284844
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1C(=O)C(=CN(C)C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O3S/c1-10-6-7-23-16(10)15(20)13(9-18(2)3)12-5-4-11(17)8-14(12)19(21)22/h4-9H,1-3H3
InChIKeyRTJRCOXSOUDFGH-UHFFFAOYSA-N
XLogP4.40
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
CID 19784507
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
N-(4-chloro-2-nitrophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433855
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
4-chloro-N-(4-hydroxyphenyl)-N-methyl-2-nitrobenzamide
CID 28889464
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-(4-chloro-2-nitrophenyl)-3-methoxythiophene-2-carboxamide
CID 4594147

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 54284844) is 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1C(=O)C(=CN(C)C)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is RTJRCOXSOUDFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-10-6-7-23-16(10)15(20)13(9-18(2)3)12-5-4-11(17)8-14(12)19(21)22/h4-9H,1-3H3.
What are the key properties of 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one?
2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 350.83 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-3-(dimethylamino)-1-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 54284844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).