N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide

C13H19ClN2OS — CID 54869490

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CCCNC
InChIInChI=1S/C13H19ClN2OS/c1-3-9-16(13(17)5-4-8-15-2)10-11-6-7-12(14)18-11/h3,6-7,15H,1,4-5,8-10H2,2H3
InChIKeyNPNZQBKGPVTPBL-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.92
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide

N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide (PubChem CID 54869490) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide
PubChem CID54869490
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)CCCNC
InChIInChI=1S/C13H19ClN2OS/c1-3-9-16(13(17)5-4-8-15-2)10-11-6-7-12(14)18-11/h3,6-7,15H,1,4-5,8-10H2,2H3
InChIKeyNPNZQBKGPVTPBL-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-prop-2-enylpentanamide
CID 79198711
6-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylhexanamide
CID 54869456
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropyl]-2-methylbenzamide
CID 9087398
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
CID 81075391
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934239
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 55246582

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide (CID 54869490) is N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)CCCNC.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide?
The InChIKey is NPNZQBKGPVTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-3-9-16(13(17)5-4-8-15-2)10-11-6-7-12(14)18-11/h3,6-7,15H,1,4-5,8-10H2,2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide?
N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide has a molecular weight of 286.83 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-(methylamino)-N-prop-2-enylbutanamide is sourced from PubChem (CID 54869490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).