(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C21H23NO3S — CID 7986648

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@H](Sc1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H23NO3S/c1-14(26-16-9-10-19-20(13-16)25-12-11-24-19)21(23)22-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-10,13-14,18H,4,6,8,11-12H2,1H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyPVQRLETUPWMEFU-KBXCAEBGSA-N
MW369.49 g/mol
LogP4.13
Rot. Bonds4

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 7986648) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID7986648
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@H](Sc1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H23NO3S/c1-14(26-16-9-10-19-20(13-16)25-12-11-24-19)21(23)22-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-10,13-14,18H,4,6,8,11-12H2,1H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyPVQRLETUPWMEFU-KBXCAEBGSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7986649
(2R)-2-(4-bromophenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7785405
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99949580
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 29318003
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2572670
(2R)-2-(2-fluorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8830674
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623532
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785079
(2S)-2-(2-methylquinazolin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7145103
(2R)-2-(2-methylquinazolin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7145104
2-(1-methyltetrazol-5-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4878952
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51132756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 7986648) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is PVQRLETUPWMEFU-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-14(26-16-9-10-19-20(13-16)25-12-11-24-19)21(23)22-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-10,13-14,18H,4,6,8,11-12H2,1H3,(H,22,23)/t14-,18+/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 369.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 7986648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).