N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide

C15H16ClNO2S — CID 81450919

IUPACN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2cc(C#CCO)ccc2Cl)CCCS1
InChIInChI=1S/C15H16ClNO2S/c1-15(7-3-9-20-15)14(19)17-13-10-11(4-2-8-18)5-6-12(13)16/h5-6,10,18H,3,7-9H2,1H3,(H,17,19)
InChIKeyABOKWLRXSSVSBH-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.91
Rot. Bonds2

About N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide (PubChem CID 81450919) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide
PubChem CID81450919
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2cc(C#CCO)ccc2Cl)CCCS1
InChIInChI=1S/C15H16ClNO2S/c1-15(7-3-9-20-15)14(19)17-13-10-11(4-2-8-18)5-6-12(13)16/h5-6,10,18H,3,7-9H2,1H3,(H,17,19)
InChIKeyABOKWLRXSSVSBH-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide
CID 81453284
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002367
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81287490
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181329
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520944
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949550
3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81451697
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
CID 63080337
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]cyclopentanecarboxamide
CID 62910082

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide (CID 81450919) is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)Nc2cc(C#CCO)ccc2Cl)CCCS1.
What is the InChIKey of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide?
The InChIKey is ABOKWLRXSSVSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-15(7-3-9-20-15)14(19)17-13-10-11(4-2-8-18)5-6-12(13)16/h5-6,10,18H,3,7-9H2,1H3,(H,17,19).
What are the key properties of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide?
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide has a molecular weight of 309.82 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81450919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).