propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C21H33NO3S — CID 40579383

IUPACpropan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCC[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCCC2
InChIInChI=1S/C21H33NO3S/c1-5-7-11-15(6-2)19(23)22-20-18(21(24)25-14(3)4)16-12-9-8-10-13-17(16)26-20/h14-15H,5-13H2,1-4H3,(H,22,23)/t15-/m1/s1
InChIKeyLLBFHCQBAWVNIF-OAHLLOKOSA-N
MW379.57 g/mol
LogP5.74
Rot. Bonds8

About propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 40579383) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID40579383
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Namepropan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCC[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCCC2
InChIInChI=1S/C21H33NO3S/c1-5-7-11-15(6-2)19(23)22-20-18(21(24)25-14(3)4)16-12-9-8-10-13-17(16)26-20/h14-15H,5-13H2,1-4H3,(H,22,23)/t15-/m1/s1
InChIKeyLLBFHCQBAWVNIF-OAHLLOKOSA-N
XLogP5.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
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
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
propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3341185
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
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78864337
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2080991
ethyl 2-[2-(propylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10404881
propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7405110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 40579383) is propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCC[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCCC2.
What is the InChIKey of propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is LLBFHCQBAWVNIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-5-7-11-15(6-2)19(23)22-20-18(21(24)25-14(3)4)16-12-9-8-10-13-17(16)26-20/h14-15H,5-13H2,1-4H3,(H,22,23)/t15-/m1/s1.
What are the key properties of propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 379.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 40579383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).