methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate

C17H16ClNO2S — CID 20883381

IUPACmethyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCc1cc2c(cc(C(=O)OC)n2Cc2ccccc2Cl)s1
InChIInChI=1S/C17H16ClNO2S/c1-3-12-8-14-16(22-12)9-15(17(20)21-2)19(14)10-11-6-4-5-7-13(11)18/h4-9H,3,10H2,1-2H3
InChIKeyFPAGPWYBORLNAQ-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.75
Rot. Bonds4

About methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate

methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 20883381) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID20883381
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Namemethyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCc1cc2c(cc(C(=O)OC)n2Cc2ccccc2Cl)s1
InChIInChI=1S/C17H16ClNO2S/c1-3-12-8-14-16(22-12)9-15(17(20)21-2)19(14)10-11-6-4-5-7-13(11)18/h4-9H,3,10H2,1-2H3
InChIKeyFPAGPWYBORLNAQ-UHFFFAOYSA-N
XLogP4.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate (CID 20883381) is methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate is CCc1cc2c(cc(C(=O)OC)n2Cc2ccccc2Cl)s1.
What is the InChIKey of methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is FPAGPWYBORLNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-3-12-8-14-16(22-12)9-15(17(20)21-2)19(14)10-11-6-4-5-7-13(11)18/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate?
methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 333.84 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chlorophenyl)methyl]-2-ethylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 20883381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).