dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C21H22BrNO8S — CID 1183901

IUPACdimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1[C@H](C(=O)OC)CC2
InChIInChI=1S/C21H22BrNO8S/c1-27-11-8-10(15(22)17(29-3)16(11)28-2)18(24)23-19-14(21(26)31-5)13-9(20(25)30-4)6-7-12(13)32-19/h8-9H,6-7H2,1-5H3,(H,23,24)/t9-/m1/s1
InChIKeyOYXUWGYYXBEBBP-SECBINFHSA-N
MW528.38 g/mol
LogP3.78
Rot. Bonds7

About dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 1183901) has the molecular formula C21H22BrNO8S and a molecular weight of 528.38 g/mol. Its IUPAC name is dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID1183901
Molecular FormulaC21H22BrNO8S
Molecular Weight528.38 g/mol
Exact Mass527.02
IUPAC Namedimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1[C@H](C(=O)OC)CC2
InChIInChI=1S/C21H22BrNO8S/c1-27-11-8-10(15(22)17(29-3)16(11)28-2)18(24)23-19-14(21(26)31-5)13-9(20(25)30-4)6-7-12(13)32-19/h8-9H,6-7H2,1-5H3,(H,23,24)/t9-/m1/s1
InChIKeyOYXUWGYYXBEBBP-SECBINFHSA-N
XLogP3.78
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19173983
dimethyl 2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19166062
dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789251
dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1189218
dimethyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2787417
dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789255
dimethyl (4R)-2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7081653
dimethyl (4S)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116104
dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116103
dimethyl (4R)-2-(cyclohexanecarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1078359
dimethyl 2-[(2-methoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2955547
2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 1179187

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 1183901) is dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)sc2c1[C@H](C(=O)OC)CC2.
What is the InChIKey of dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is OYXUWGYYXBEBBP-SECBINFHSA-N. The full InChI is InChI=1S/C21H22BrNO8S/c1-27-11-8-10(15(22)17(29-3)16(11)28-2)18(24)23-19-14(21(26)31-5)13-9(20(25)30-4)6-7-12(13)32-19/h8-9H,6-7H2,1-5H3,(H,23,24)/t9-/m1/s1.
What are the key properties of dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 528.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 1183901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).