2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide

C17H18N2OS — CID 43786893

IUPAC2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
SMILESNC(=O)Cc1ccc(NC2CSCc3ccccc32)cc1
InChIInChI=1S/C17H18N2OS/c18-17(20)9-12-5-7-14(8-6-12)19-16-11-21-10-13-3-1-2-4-15(13)16/h1-8,16,19H,9-11H2,(H2,18,20)
InChIKeyQHOCWJJIBSYIOQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.11
Rot. Bonds4

About 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide

2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide (PubChem CID 43786893) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
PubChem CID43786893
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
SMILESNC(=O)Cc1ccc(NC2CSCc3ccccc32)cc1
InChIInChI=1S/C17H18N2OS/c18-17(20)9-12-5-7-14(8-6-12)19-16-11-21-10-13-3-1-2-4-15(13)16/h1-8,16,19H,9-11H2,(H2,18,20)
InChIKeyQHOCWJJIBSYIOQ-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43789658
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
CID 43774510
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one
CID 60943051
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
CID 43790748
2-[4-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]phenyl]acetamide
CID 43724199
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 82858219
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
CID 43789407
N-cyclopropyl-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)acetamide
CID 43778008
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide (CID 43786893) is 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide is NC(=O)Cc1ccc(NC2CSCc3ccccc32)cc1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide?
The InChIKey is QHOCWJJIBSYIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c18-17(20)9-12-5-7-14(8-6-12)19-16-11-21-10-13-3-1-2-4-15(13)16/h1-8,16,19H,9-11H2,(H2,18,20).
What are the key properties of 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide?
2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide has a molecular weight of 298.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide is sourced from PubChem (CID 43786893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).