3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide

C17H20N2O2S — CID 124625805

IUPAC3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide
SMILESNC(=O)CCSc1ccccc1N[C@H]1CCCc2occc21
InChIInChI=1S/C17H20N2O2S/c18-17(20)9-11-22-16-7-2-1-4-14(16)19-13-5-3-6-15-12(13)8-10-21-15/h1-2,4,7-8,10,13,19H,3,5-6,9,11H2,(H2,18,20)/t13-/m0/s1
InChIKeyWBUAEEWDAIQFIG-ZDUSSCGKSA-N
MW316.43 g/mol
LogP3.74
Rot. Bonds6

About 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide

3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide (PubChem CID 124625805) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide
PubChem CID124625805
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide
SMILESNC(=O)CCSc1ccccc1N[C@H]1CCCc2occc21
InChIInChI=1S/C17H20N2O2S/c18-17(20)9-11-22-16-7-2-1-4-14(16)19-13-5-3-6-15-12(13)8-10-21-15/h1-2,4,7-8,10,13,19H,3,5-6,9,11H2,(H2,18,20)/t13-/m0/s1
InChIKeyWBUAEEWDAIQFIG-ZDUSSCGKSA-N
XLogP3.74
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466100
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butanamide
CID 115466341
2-methylsulfanyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 42949896
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)benzamide
CID 115465981
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
(2S)-2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 61274318
3-fluoro-4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)benzamide
CID 115466263
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646
2,5-dimethyl-4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)phenol
CID 106954243
N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466413
2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pentanamide
CID 61273942

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide (CID 124625805) is 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide is NC(=O)CCSc1ccccc1N[C@H]1CCCc2occc21.
What is the InChIKey of 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide?
The InChIKey is WBUAEEWDAIQFIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O2S/c18-17(20)9-11-22-16-7-2-1-4-14(16)19-13-5-3-6-15-12(13)8-10-21-15/h1-2,4,7-8,10,13,19H,3,5-6,9,11H2,(H2,18,20)/t13-/m0/s1.
What are the key properties of 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide?
3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide has a molecular weight of 316.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 124625805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).