N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide

C19H21ClN2O2S — CID 9087398

IUPACN-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C19H21ClN2O2S/c1-3-12-22(13-15-8-9-17(20)25-15)18(23)10-11-21-19(24)16-7-5-4-6-14(16)2/h3-9H,1,10-13H2,2H3,(H,21,24)
InChIKeyKPSDEEOQNUVUMF-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.04
Rot. Bonds8

About N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide

N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide (PubChem CID 9087398) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide
PubChem CID9087398
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC NameN-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CCNC(=O)c1ccccc1C
InChIInChI=1S/C19H21ClN2O2S/c1-3-12-22(13-15-8-9-17(20)25-15)18(23)10-11-21-19(24)16-7-5-4-6-14(16)2/h3-9H,1,10-13H2,2H3,(H,21,24)
InChIKeyKPSDEEOQNUVUMF-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide (CID 9087398) is N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide is C=CCN(Cc1ccc(Cl)s1)C(=O)CCNC(=O)c1ccccc1C.
What is the InChIKey of N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide?
The InChIKey is KPSDEEOQNUVUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-3-12-22(13-15-8-9-17(20)25-15)18(23)10-11-21-19(24)16-7-5-4-6-14(16)2/h3-9H,1,10-13H2,2H3,(H,21,24).
What are the key properties of N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide?
N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 376.91 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 9087398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).