N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide

C23H22N4OS — CID 46886502

IUPACN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESCCN(C(=O)c1csc2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4OS/c1-3-27(22(28)19-15-29-20-12-8-7-11-18(19)20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyYGESGPJKZMTNLY-INIZCTEOSA-N
MW402.52 g/mol
LogP5.53
Rot. Bonds6

About N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide

N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 46886502) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide
PubChem CID46886502
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESCCN(C(=O)c1csc2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C23H22N4OS/c1-3-27(22(28)19-15-29-20-12-8-7-11-18(19)20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyYGESGPJKZMTNLY-INIZCTEOSA-N
XLogP5.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide (CID 46886502) is N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide is CCN(C(=O)c1csc2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is YGESGPJKZMTNLY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-27(22(28)19-15-29-20-12-8-7-11-18(19)20)21-13-14-24-23(26-21)25-16(2)17-9-5-4-6-10-17/h4-16H,3H2,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide?
N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46886502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).