N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

C28H29N5O3S — CID 46947852

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(-n3cncn3)cc2)cc1OCC
InChIInChI=1S/C28H29N5O3S/c1-3-35-25-10-7-20(15-26(25)36-4-2)11-13-30-28(34)24-16-27-23(12-14-37-27)32(24)17-21-5-8-22(9-6-21)33-19-29-18-31-33/h5-10,12,14-16,18-19H,3-4,11,13,17H2,1-2H3,(H,30,34)
InChIKeyRUXLEQSBTJFYDH-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.10
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46947852) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46947852
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(-n3cncn3)cc2)cc1OCC
InChIInChI=1S/C28H29N5O3S/c1-3-35-25-10-7-20(15-26(25)36-4-2)11-13-30-28(34)24-16-27-23(12-14-37-27)32(24)17-21-5-8-22(9-6-21)33-19-29-18-31-33/h5-10,12,14-16,18-19H,3-4,11,13,17H2,1-2H3,(H,30,34)
InChIKeyRUXLEQSBTJFYDH-UHFFFAOYSA-N
XLogP5.10
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
CID 46947845
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46947850
4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789726
4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789729
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789732
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 70789737
4-benzyl-N-[2-(4,5-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789744
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3239261

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46947852) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(-n3cncn3)cc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is RUXLEQSBTJFYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-3-35-25-10-7-20(15-26(25)36-4-2)11-13-30-28(34)24-16-27-23(12-14-37-27)32(24)17-21-5-8-22(9-6-21)33-19-29-18-31-33/h5-10,12,14-16,18-19H,3-4,11,13,17H2,1-2H3,(H,30,34).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46947852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).