N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

C27H28F2N2O4S — CID 46947874

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(OC(F)F)cc2)cc1OCC
InChIInChI=1S/C27H28F2N2O4S/c1-3-33-23-10-7-18(15-24(23)34-4-2)11-13-30-26(32)22-16-25-21(12-14-36-25)31(22)17-19-5-8-20(9-6-19)35-27(28)29/h5-10,12,14-16,27H,3-4,11,13,17H2,1-2H3,(H,30,32)
InChIKeyFZUUZMHMOURTCB-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.12
Rot. Bonds12

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46947874) has the molecular formula C27H28F2N2O4S and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46947874
Molecular FormulaC27H28F2N2O4S
Molecular Weight514.59 g/mol
Exact Mass514.17
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(OC(F)F)cc2)cc1OCC
InChIInChI=1S/C27H28F2N2O4S/c1-3-33-23-10-7-18(15-24(23)34-4-2)11-13-30-26(32)22-16-25-21(12-14-36-25)31(22)17-19-5-8-20(9-6-19)35-27(28)29/h5-10,12,14-16,27H,3-4,11,13,17H2,1-2H3,(H,30,32)
InChIKeyFZUUZMHMOURTCB-UHFFFAOYSA-N
XLogP6.12
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46947874) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(OC(F)F)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is FZUUZMHMOURTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O4S/c1-3-33-23-10-7-18(15-24(23)34-4-2)11-13-30-26(32)22-16-25-21(12-14-36-25)31(22)17-19-5-8-20(9-6-19)35-27(28)29/h5-10,12,14-16,27H,3-4,11,13,17H2,1-2H3,(H,30,32).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46947874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).