propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H29NO3S — CID 68908736

IUPACpropan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIInChI=1S/C22H29NO3S/c1-12(2)26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(22)8-13/h12-15H,3-11H2,1-2H3,(H,23,25)
InChIKeyYUQOUURHIHXKMG-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.96
Rot. Bonds4

About propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 68908736) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID68908736
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Namepropan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIInChI=1S/C22H29NO3S/c1-12(2)26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(22)8-13/h12-15H,3-11H2,1-2H3,(H,23,25)
InChIKeyYUQOUURHIHXKMG-UHFFFAOYSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 68904317
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
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
(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-[[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-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
propan-2-yl 2-[[(2R)-oxolane-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7405110
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5210024
propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3341185
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 68908736) is propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YUQOUURHIHXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-12(2)26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(22)8-13/h12-15H,3-11H2,1-2H3,(H,23,25).
What are the key properties of propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 68908736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).