N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

C22H22N4O2S — CID 69102270

IUPACN-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCOc1ccc(C[C@@H](CN)NC(=O)c2ccc(-c3ccnc4[nH]ccc34)s2)cc1
InChIInChI=1S/C22H22N4O2S/c1-28-16-4-2-14(3-5-16)12-15(13-23)26-22(27)20-7-6-19(29-20)17-8-10-24-21-18(17)9-11-25-21/h2-11,15H,12-13,23H2,1H3,(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyVMJLTEWWBCRALA-HNNXBMFYSA-N
MW406.51 g/mol
LogP3.60
Rot. Bonds7

About N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 69102270) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID69102270
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCOc1ccc(C[C@@H](CN)NC(=O)c2ccc(-c3ccnc4[nH]ccc34)s2)cc1
InChIInChI=1S/C22H22N4O2S/c1-28-16-4-2-14(3-5-16)12-15(13-23)26-22(27)20-7-6-19(29-20)17-8-10-24-21-18(17)9-11-25-21/h2-11,15H,12-13,23H2,1H3,(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyVMJLTEWWBCRALA-HNNXBMFYSA-N
XLogP3.60
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide 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 N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 69102270) is N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is COc1ccc(C[C@@H](CN)NC(=O)c2ccc(-c3ccnc4[nH]ccc34)s2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is VMJLTEWWBCRALA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-28-16-4-2-14(3-5-16)12-15(13-23)26-22(27)20-7-6-19(29-20)17-8-10-24-21-18(17)9-11-25-21/h2-11,15H,12-13,23H2,1H3,(H,24,25)(H,26,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-methoxyphenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 69102270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).