(2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide

C23H31NO3S — CID 7135446

IUPAC(2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCOCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)NCc1cccs1)CC2
InChIInChI=1S/C23H31NO3S/c1-15-12-22(27-10-9-26-4)17(3)21-13-18(7-8-20(15)21)16(2)23(25)24-14-19-6-5-11-28-19/h5-6,11-12,16,18H,7-10,13-14H2,1-4H3,(H,24,25)/t16-,18+/m0/s1
InChIKeyXXBORNQDXOSZDZ-FUHWJXTLSA-N
MW401.57 g/mol
LogP4.45
Rot. Bonds8

About (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 7135446) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID7135446
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name(2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCOCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)NCc1cccs1)CC2
InChIInChI=1S/C23H31NO3S/c1-15-12-22(27-10-9-26-4)17(3)21-13-18(7-8-20(15)21)16(2)23(25)24-14-19-6-5-11-28-19/h5-6,11-12,16,18H,7-10,13-14H2,1-4H3,(H,24,25)/t16-,18+/m0/s1
InChIKeyXXBORNQDXOSZDZ-FUHWJXTLSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2R)-5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 23651410
(2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
CID 7135357
(2S)-2-[(2R)-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoic acid
CID 7018317
(2S)-2-[(1R)-1-hydroxy-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(2-methoxyethyl)propanamide
CID 45361345
2-[5,8-dimethyl-7-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 3725859
dimethyl 5-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]oxybenzene-1,3-dicarboxylate
CID 27362446
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 46618381
2-(1-adamantyl)-N-(thiophen-2-ylmethyl)propanamide
CID 91580682
(2S)-2-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 898910
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(2R)-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one
CID 134787221
3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 54793444
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 7135446) is (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide is COCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)NCc1cccs1)CC2.
What is the InChIKey of (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is XXBORNQDXOSZDZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-15-12-22(27-10-9-26-4)17(3)21-13-18(7-8-20(15)21)16(2)23(25)24-14-19-6-5-11-28-19/h5-6,11-12,16,18H,7-10,13-14H2,1-4H3,(H,24,25)/t16-,18+/m0/s1.
What are the key properties of (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 401.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 7135446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).