2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide

C28H31N5O2S — CID 139851678

IUPAC2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide
SMILESC=CCNC(=O)NCCc1csc2ccc(-c3cnc4[nH]cc(CCNC(=O)CC5CC5)c4c3)cc12
InChIInChI=1S/C28H31N5O2S/c1-2-9-30-28(35)31-11-8-21-17-36-25-6-5-19(13-23(21)25)22-14-24-20(15-32-27(24)33-16-22)7-10-29-26(34)12-18-3-4-18/h2,5-6,13-18H,1,3-4,7-12H2,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyVYVQKRDWCFRPAA-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.93
Rot. Bonds11

About 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide

2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide (PubChem CID 139851678) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide
PubChem CID139851678
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide
SMILESC=CCNC(=O)NCCc1csc2ccc(-c3cnc4[nH]cc(CCNC(=O)CC5CC5)c4c3)cc12
InChIInChI=1S/C28H31N5O2S/c1-2-9-30-28(35)31-11-8-21-17-36-25-6-5-19(13-23(21)25)22-14-24-20(15-32-27(24)33-16-22)7-10-29-26(34)12-18-3-4-18/h2,5-6,13-18H,1,3-4,7-12H2,(H,29,34)(H,32,33)(H2,30,31,35)
InChIKeyVYVQKRDWCFRPAA-UHFFFAOYSA-N
XLogP4.93
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide (CID 139851678) is 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide is C=CCNC(=O)NCCc1csc2ccc(-c3cnc4[nH]cc(CCNC(=O)CC5CC5)c4c3)cc12.
What is the InChIKey of 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide?
The InChIKey is VYVQKRDWCFRPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-2-9-30-28(35)31-11-8-21-17-36-25-6-5-19(13-23(21)25)22-14-24-20(15-32-27(24)33-16-22)7-10-29-26(34)12-18-3-4-18/h2,5-6,13-18H,1,3-4,7-12H2,(H,29,34)(H,32,33)(H2,30,31,35).
What are the key properties of 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide?
2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide has a molecular weight of 501.66 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[5-[3-[2-(prop-2-enylcarbamoylamino)ethyl]-1-benzothiophen-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide is sourced from PubChem (CID 139851678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).