[3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate

C19H16ClN5O2S — CID 130442796

IUPAC[3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate
SMILESCc1c[nH]c2ncnc(Nc3ccsc3OC(=O)NCc3cccc(Cl)c3)c12
InChIInChI=1S/C19H16ClN5O2S/c1-11-8-21-16-15(11)17(24-10-23-16)25-14-5-6-28-18(14)27-19(26)22-9-12-3-2-4-13(20)7-12/h2-8,10H,9H2,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyICXBUKQXMJNABV-UHFFFAOYSA-N
MW413.89 g/mol
LogP5.01
Rot. Bonds5

About [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate

[3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate (PubChem CID 130442796) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate
PubChem CID130442796
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name[3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate
SMILESCc1c[nH]c2ncnc(Nc3ccsc3OC(=O)NCc3cccc(Cl)c3)c12
InChIInChI=1S/C19H16ClN5O2S/c1-11-8-21-16-15(11)17(24-10-23-16)25-14-5-6-28-18(14)27-19(26)22-9-12-3-2-4-13(20)7-12/h2-8,10H,9H2,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyICXBUKQXMJNABV-UHFFFAOYSA-N
XLogP5.01
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.89
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]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 [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate?
The IUPAC name of [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate (CID 130442796) is [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate?
The canonical SMILES for [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate is Cc1c[nH]c2ncnc(Nc3ccsc3OC(=O)NCc3cccc(Cl)c3)c12.
What is the InChIKey of [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate?
The InChIKey is ICXBUKQXMJNABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-11-8-21-16-15(11)17(24-10-23-16)25-14-5-6-28-18(14)27-19(26)22-9-12-3-2-4-13(20)7-12/h2-8,10H,9H2,1H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate?
[3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate has a molecular weight of 413.89 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophen-2-yl] N-[(3-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 130442796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).