N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C23H24N4OS — CID 118139139

IUPACN-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNc1nccc(-c2ccc3c(c2)CCCC3NC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C23H24N4OS/c24-23-25-11-10-18(27-23)15-8-9-17-14(12-15)5-3-6-19(17)26-22(28)21-13-16-4-1-2-7-20(16)29-21/h8-13,19H,1-7H2,(H,26,28)(H2,24,25,27)
InChIKeyYOJYYTVLQHVMEF-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.47
Rot. Bonds3

About N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118139139) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118139139
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC NameN-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNc1nccc(-c2ccc3c(c2)CCCC3NC(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C23H24N4OS/c24-23-25-11-10-18(27-23)15-8-9-17-14(12-15)5-3-6-19(17)26-22(28)21-13-16-4-1-2-7-20(16)29-21/h8-13,19H,1-7H2,(H,26,28)(H2,24,25,27)
InChIKeyYOJYYTVLQHVMEF-UHFFFAOYSA-N
XLogP4.47
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118139139) is N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Nc1nccc(-c2ccc3c(c2)CCCC3NC(=O)c2cc3c(s2)CCCC3)n1.
What is the InChIKey of N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YOJYYTVLQHVMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c24-23-25-11-10-18(27-23)15-8-9-17-14(12-15)5-3-6-19(17)26-22(28)21-13-16-4-1-2-7-20(16)29-21/h8-13,19H,1-7H2,(H,26,28)(H2,24,25,27).
What are the key properties of N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminopyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118139139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).