(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide

C17H18ClN3O3S — CID 8773786

IUPAC(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3S/c1-3-10-20(11-13-8-9-16(18)25-13)12(2)17(22)19-14-6-4-5-7-15(14)21(23)24/h3-9,12H,1,10-11H2,2H3,(H,19,22)/t12-/m0/s1
InChIKeyMOOAJCLFCVAAQE-LBPRGKRZSA-N
MW379.87 g/mol
LogP4.32
Rot. Bonds8

About (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide

(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide (PubChem CID 8773786) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide
PubChem CID8773786
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3S/c1-3-10-20(11-13-8-9-16(18)25-13)12(2)17(22)19-14-6-4-5-7-15(14)21(23)24/h3-9,12H,1,10-11H2,2H3,(H,19,22)/t12-/m0/s1
InChIKeyMOOAJCLFCVAAQE-LBPRGKRZSA-N
XLogP4.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide
CID 8773794
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide
CID 8773750
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8516996
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 39735708
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 51167376
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9298344
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515538
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide (CID 8773786) is (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide is C=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide?
The InChIKey is MOOAJCLFCVAAQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-3-10-20(11-13-8-9-16(18)25-13)12(2)17(22)19-14-6-4-5-7-15(14)21(23)24/h3-9,12H,1,10-11H2,2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide?
(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide has a molecular weight of 379.87 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 8773786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).