propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

C29H41NO4S — CID 28721711

IUPACpropan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)cc1
InChIInChI=1S/C29H41NO4S/c1-5-22-16-18-23(19-17-22)34-21(4)27(31)30-28-26(29(32)33-20(2)3)24-14-12-10-8-6-7-9-11-13-15-25(24)35-28/h16-21H,5-15H2,1-4H3,(H,30,31)/t21-/m0/s1
InChIKeySMAHPOXPQGHIQW-NRFANRHFSA-N
MW499.72 g/mol
LogP7.50
Rot. Bonds7

About propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (PubChem CID 28721711) has the molecular formula C29H41NO4S and a molecular weight of 499.72 g/mol. Its IUPAC name is propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
PubChem CID28721711
Molecular FormulaC29H41NO4S
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Namepropan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)cc1
InChIInChI=1S/C29H41NO4S/c1-5-22-16-18-23(19-17-22)34-21(4)27(31)30-28-26(29(32)33-20(2)3)24-14-12-10-8-6-7-9-11-13-15-25(24)35-28/h16-21H,5-15H2,1-4H3,(H,30,31)/t21-/m0/s1
InChIKeySMAHPOXPQGHIQW-NRFANRHFSA-N
XLogP7.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
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CID 40642354
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18091095
propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 40579383
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905703
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
propan-2-yl 2-[[5-[(4-ethoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19413274
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-ethylphenyl)propanoate
CID 8998827
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (CID 28721711) is propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)cc1.
What is the InChIKey of propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The InChIKey is SMAHPOXPQGHIQW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H41NO4S/c1-5-22-16-18-23(19-17-22)34-21(4)27(31)30-28-26(29(32)33-20(2)3)24-14-12-10-8-6-7-9-11-13-15-25(24)35-28/h16-21H,5-15H2,1-4H3,(H,30,31)/t21-/m0/s1.
What are the key properties of propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is sourced from PubChem (CID 28721711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).