N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C18H19N5OS — CID 11501248

IUPACN-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NC[C@@H](N)c3ccccc3)s2)n1
InChIInChI=1S/C18H19N5OS/c1-20-18-21-10-9-14(23-18)15-7-8-16(25-15)17(24)22-11-13(19)12-5-3-2-4-6-12/h2-10,13H,11,19H2,1H3,(H,22,24)(H,20,21,23)/t13-/m1/s1
InChIKeyXPMIPHQPUWQWIB-CYBMUJFWSA-N
MW353.45 g/mol
LogP2.68
Rot. Bonds6

About N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11501248) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11501248
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NC[C@@H](N)c3ccccc3)s2)n1
InChIInChI=1S/C18H19N5OS/c1-20-18-21-10-9-14(23-18)15-7-8-16(25-15)17(24)22-11-13(19)12-5-3-2-4-6-12/h2-10,13H,11,19H2,1H3,(H,22,24)(H,20,21,23)/t13-/m1/s1
InChIKeyXPMIPHQPUWQWIB-CYBMUJFWSA-N
XLogP2.68
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11501248) is N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NC[C@@H](N)c3ccccc3)s2)n1.
What is the InChIKey of N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is XPMIPHQPUWQWIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-20-18-21-10-9-14(23-18)15-7-8-16(25-15)17(24)22-11-13(19)12-5-3-2-4-6-12/h2-10,13H,11,19H2,1H3,(H,22,24)(H,20,21,23)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-phenylethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11501248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).