[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate

C20H17Cl2N5O2S — CID 130442861

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
SMILESNCC(NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N5O2S/c21-13-2-1-11(9-14(13)22)16(10-23)27-20(28)29-17-5-8-30-19(17)26-15-4-7-25-18-12(15)3-6-24-18/h1-9,16H,10,23H2,(H,27,28)(H2,24,25,26)
InChIKeyKCWBJGLMUJZZON-UHFFFAOYSA-N
MW462.36 g/mol
LogP5.46
Rot. Bonds6

About [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate (PubChem CID 130442861) has the molecular formula C20H17Cl2N5O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
PubChem CID130442861
Molecular FormulaC20H17Cl2N5O2S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
SMILESNCC(NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N5O2S/c21-13-2-1-11(9-14(13)22)16(10-23)27-20(28)29-17-5-8-30-19(17)26-15-4-7-25-18-12(15)3-6-24-18/h1-9,16H,10,23H2,(H,27,28)(H2,24,25,26)
InChIKeyKCWBJGLMUJZZON-UHFFFAOYSA-N
XLogP5.46
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate 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-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate (CID 130442861) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate.
What is the SMILES notation for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate is NCC(NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate?
The InChIKey is KCWBJGLMUJZZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S/c21-13-2-1-11(9-14(13)22)16(10-23)27-20(28)29-17-5-8-30-19(17)26-15-4-7-25-18-12(15)3-6-24-18/h1-9,16H,10,23H2,(H,27,28)(H2,24,25,26).
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate has a molecular weight of 462.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate is sourced from PubChem (CID 130442861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).