5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C14H18ClNO3S — CID 103801385

IUPAC5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCSC(CO)C(C)NC(=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C14H18ClNO3S/c1-8(13(7-17)20-2)16-14(18)12-6-9-5-10(15)3-4-11(9)19-12/h3-5,8,12-13,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyYIAGELBCECPYOV-UHFFFAOYSA-N
MW315.82 g/mol
LogP1.87
Rot. Bonds5

About 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 103801385) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID103801385
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCSC(CO)C(C)NC(=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C14H18ClNO3S/c1-8(13(7-17)20-2)16-14(18)12-6-9-5-10(15)3-4-11(9)19-12/h3-5,8,12-13,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyYIAGELBCECPYOV-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 103782304
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
CID 129365541
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43500568
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103798757
(2R)-5-chloro-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26811005
5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314
(2S)-5-chloro-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94809931
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-N-(1-naphthalen-2-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46585233
N-(1-aminohexan-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119668584
4-chloro-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798690

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 103801385) is 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is CSC(CO)C(C)NC(=O)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is YIAGELBCECPYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-8(13(7-17)20-2)16-14(18)12-6-9-5-10(15)3-4-11(9)19-12/h3-5,8,12-13,17H,6-7H2,1-2H3,(H,16,18).
What are the key properties of 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 315.82 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 103801385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).