N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide

C21H19N5OS — CID 71233612

IUPACN,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12
InChIInChI=1S/C21H19N5OS/c1-13-15-12-14(7-8-18(15)28-19(13)20(27)26(2)3)24-21-23-11-9-17(25-21)16-6-4-5-10-22-16/h4-12H,1-3H3,(H,23,24,25)
InChIKeyYPRMRZXTXOOPML-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.51
Rot. Bonds4

About N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide

N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide (PubChem CID 71233612) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide
PubChem CID71233612
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12
InChIInChI=1S/C21H19N5OS/c1-13-15-12-14(7-8-18(15)28-19(13)20(27)26(2)3)24-21-23-11-9-17(25-21)16-6-4-5-10-22-16/h4-12H,1-3H3,(H,23,24,25)
InChIKeyYPRMRZXTXOOPML-UHFFFAOYSA-N
XLogP4.51
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide (CID 71233612) is N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N(C)C)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12.
What is the InChIKey of N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is YPRMRZXTXOOPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-15-12-14(7-8-18(15)28-19(13)20(27)26(2)3)24-21-23-11-9-17(25-21)16-6-4-5-10-22-16/h4-12H,1-3H3,(H,23,24,25).
What are the key properties of N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide?
N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71233612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).