4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C22H27ClN4OS — CID 20877111

IUPAC4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN4OS/c1-2-25-10-12-26(13-11-25)9-8-24-22(28)20-15-21-19(7-14-29-21)27(20)16-17-3-5-18(23)6-4-17/h3-7,14-15H,2,8-13,16H2,1H3,(H,24,28)
InChIKeyAYEYVIPTXVWLQO-UHFFFAOYSA-N
MW431.01 g/mol
LogP3.77
Rot. Bonds7

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

4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 20877111) has the molecular formula C22H27ClN4OS and a molecular weight of 431.01 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID20877111
Molecular FormulaC22H27ClN4OS
Molecular Weight431.01 g/mol
Exact Mass430.16
IUPAC Name4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClN4OS/c1-2-25-10-12-26(13-11-25)9-8-24-22(28)20-15-21-19(7-14-29-21)27(20)16-17-3-5-18(23)6-4-17/h3-7,14-15H,2,8-13,16H2,1H3,(H,24,28)
InChIKeyAYEYVIPTXVWLQO-UHFFFAOYSA-N
XLogP3.77
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.01
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 20877111) is 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CCN1CCN(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is AYEYVIPTXVWLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4OS/c1-2-25-10-12-26(13-11-25)9-8-24-22(28)20-15-21-19(7-14-29-21)27(20)16-17-3-5-18(23)6-4-17/h3-7,14-15H,2,8-13,16H2,1H3,(H,24,28).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 431.01 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 20877111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).