ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H28BrNO4S — CID 34318143

IUPACethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)sc2c1CCCC2
InChIInChI=1S/C22H28BrNO4S/c1-5-28-18(26)14-12-8-6-7-9-13(12)29-17(14)24-19(27)22-11-10-21(4,20(22,2)3)16(25)15(22)23/h15H,5-11H2,1-4H3,(H,24,27)/t15-,21+,22-/m0/s1
InChIKeyNARMTDWMZCBEES-ARBPTSGCSA-N
MW482.44 g/mol
LogP4.90
Rot. Bonds4

About ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 34318143) has the molecular formula C22H28BrNO4S and a molecular weight of 482.44 g/mol. Its IUPAC name is ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID34318143
Molecular FormulaC22H28BrNO4S
Molecular Weight482.44 g/mol
Exact Mass481.09
IUPAC Nameethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)sc2c1CCCC2
InChIInChI=1S/C22H28BrNO4S/c1-5-28-18(26)14-12-8-6-7-9-13(12)29-17(14)24-19(27)22-11-10-21(4,20(22,2)3)16(25)15(22)23/h15H,5-11H2,1-4H3,(H,24,27)/t15-,21+,22-/m0/s1
InChIKeyNARMTDWMZCBEES-ARBPTSGCSA-N
XLogP4.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5153933
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3268289
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[(1S,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98151554
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 34318143) is ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NARMTDWMZCBEES-ARBPTSGCSA-N. The full InChI is InChI=1S/C22H28BrNO4S/c1-5-28-18(26)14-12-8-6-7-9-13(12)29-17(14)24-19(27)22-11-10-21(4,20(22,2)3)16(25)15(22)23/h15H,5-11H2,1-4H3,(H,24,27)/t15-,21+,22-/m0/s1.
What are the key properties of ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 482.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 34318143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).