ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate

C15H19NO3S — CID 1438901

IUPACethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)C(C)(C)C
InChIInChI=1S/C15H19NO3S/c1-5-19-14(18)11-8-12-10(6-7-20-12)16(11)9-13(17)15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyYXJWMTIGKUGJQD-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.49
Rot. Bonds4

About ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438901) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438901
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Nameethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)C(C)(C)C
InChIInChI=1S/C15H19NO3S/c1-5-19-14(18)11-8-12-10(6-7-20-12)16(11)9-13(17)15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyYXJWMTIGKUGJQD-UHFFFAOYSA-N
XLogP3.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-formyl-2,4-dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 1448062
methyl 4-{[ethyl(3-methylphenyl)carbamoyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 16011099
4-Benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 649131
2,4-dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 3238235
ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 292163
methyl 2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 7516684
methyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 4058811
4-[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl]-2-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 645743
4-Isopropoxycarbonylmethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 646834
4-(4-Cyano-benzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 646989
4-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 648676
2-Methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 650749

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate (CID 1438901) is ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)C(C)(C)C.
What is the InChIKey of ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is YXJWMTIGKUGJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-5-19-14(18)11-8-12-10(6-7-20-12)16(11)9-13(17)15(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).