ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate

C19H19I2NO2S — CID 68908870

IUPACethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3ccc(C(C)(C)C)cc3)c(I)sc2c1I
InChIInChI=1S/C19H19I2NO2S/c1-5-24-18(23)15-13(20)16-14(22-15)12(17(21)25-16)10-6-8-11(9-7-10)19(2,3)4/h6-9,22H,5H2,1-4H3
InChIKeyRVYVULBKEWYJGW-UHFFFAOYSA-N
MW579.24 g/mol
LogP6.58
Rot. Bonds3

About ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate

ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 68908870) has the molecular formula C19H19I2NO2S and a molecular weight of 579.24 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID68908870
Molecular FormulaC19H19I2NO2S
Molecular Weight579.24 g/mol
Exact Mass578.92
IUPAC Nameethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3ccc(C(C)(C)C)cc3)c(I)sc2c1I
InChIInChI=1S/C19H19I2NO2S/c1-5-24-18(23)15-13(20)16-14(22-15)12(17(21)25-16)10-6-8-11(9-7-10)19(2,3)4/h6-9,22H,5H2,1-4H3
InChIKeyRVYVULBKEWYJGW-UHFFFAOYSA-N
XLogP6.58
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.24
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 139041880
ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11743549
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
CID 16756770
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate
CID 58873150
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 5,7-dichloro-3-iodo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 164757848
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
CID 11124615
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 68908870) is ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1[nH]c2c(-c3ccc(C(C)(C)C)cc3)c(I)sc2c1I.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is RVYVULBKEWYJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19I2NO2S/c1-5-24-18(23)15-13(20)16-14(22-15)12(17(21)25-16)10-6-8-11(9-7-10)19(2,3)4/h6-9,22H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 579.24 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 68908870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).