ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

C16H22N2O3S — CID 1438943

IUPACethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)N(CC)CC
InChIInChI=1S/C16H22N2O3S/c1-5-17(6-2)15(19)10-18-12-8-11(4)22-14(12)9-13(18)16(20)21-7-3/h8-9H,5-7,10H2,1-4H3
InChIKeyYRYKTIGGTWJOPY-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438943) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438943
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CC(=O)N(CC)CC
InChIInChI=1S/C16H22N2O3S/c1-5-17(6-2)15(19)10-18-12-8-11(4)22-14(12)9-13(18)16(20)21-7-3/h8-9H,5-7,10H2,1-4H3
InChIKeyYRYKTIGGTWJOPY-UHFFFAOYSA-N
XLogP3.06
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.06
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
ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 292163
methyl 2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 7516684
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
4-Ethoxycarbonylmethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 650948
3-[(4-Methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)-amino]-benzoic acid ethyl ester
CID 651357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 1438943) is ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N(CC)CC.
What is the InChIKey of ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is YRYKTIGGTWJOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-5-17(6-2)15(19)10-18-12-8-11(4)22-14(12)9-13(18)16(20)21-7-3/h8-9H,5-7,10H2,1-4H3.
What are the key properties of ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)-2-oxoethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).