ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate

C18H18N2O3S — CID 135071112

IUPACethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc2scc(-c3ccccc3)c2[nH]1
InChIInChI=1S/C18H18N2O3S/c1-2-23-16(21)8-9-19-18(22)14-10-15-17(20-14)13(11-24-15)12-6-4-3-5-7-12/h3-7,10-11,20H,2,8-9H2,1H3,(H,19,22)
InChIKeyDORLCGIMUNTGAP-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate

ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate (PubChem CID 135071112) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate
PubChem CID135071112
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc2scc(-c3ccccc3)c2[nH]1
InChIInChI=1S/C18H18N2O3S/c1-2-23-16(21)8-9-19-18(22)14-10-15-17(20-14)13(11-24-15)12-6-4-3-5-7-12/h3-7,10-11,20H,2,8-9H2,1H3,(H,19,22)
InChIKeyDORLCGIMUNTGAP-UHFFFAOYSA-N
XLogP3.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate (CID 135071112) is ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc2scc(-c3ccccc3)c2[nH]1.
What is the InChIKey of ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?
The InChIKey is DORLCGIMUNTGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-23-16(21)8-9-19-18(22)14-10-15-17(20-14)13(11-24-15)12-6-4-3-5-7-12/h3-7,10-11,20H,2,8-9H2,1H3,(H,19,22).
What are the key properties of ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate?
ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate has a molecular weight of 342.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-phenyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]propanoate is sourced from PubChem (CID 135071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).