N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

C16H17NO2S2 — CID 111478151

IUPACN-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCC(O)c1ccsc1)C1SCCc2ccccc21
InChIInChI=1S/C16H17NO2S2/c18-14(12-5-7-20-10-12)9-17-16(19)15-13-4-2-1-3-11(13)6-8-21-15/h1-5,7,10,14-15,18H,6,8-9H2,(H,17,19)
InChIKeyROYIAKRJQGMMLJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.93
Rot. Bonds4

About N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 111478151) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID111478151
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCC(O)c1ccsc1)C1SCCc2ccccc21
InChIInChI=1S/C16H17NO2S2/c18-14(12-5-7-20-10-12)9-17-16(19)15-13-4-2-1-3-11(13)6-8-21-15/h1-5,7,10,14-15,18H,6,8-9H2,(H,17,19)
InChIKeyROYIAKRJQGMMLJ-UHFFFAOYSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
N-(2-hydroxy-2-thiophen-3-ylethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 106436158
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-(2-hydroxy-2-thiophen-3-ylethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103686128
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-thiophen-3-ylethanol
CID 63771282
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 111478151) is N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NCC(O)c1ccsc1)C1SCCc2ccccc21.
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is ROYIAKRJQGMMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c18-14(12-5-7-20-10-12)9-17-16(19)15-13-4-2-1-3-11(13)6-8-21-15/h1-5,7,10,14-15,18H,6,8-9H2,(H,17,19).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 111478151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).