N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H24N4OS — CID 118139212

IUPACN-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cc(-c2ncnc3cc[nH]c23)ccc1C(C)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C24H24N4OS/c1-14-11-17(22-23-19(9-10-25-23)26-13-27-22)7-8-18(14)15(2)28-24(29)21-12-16-5-3-4-6-20(16)30-21/h7-13,15,25H,3-6H2,1-2H3,(H,28,29)
InChIKeyZYKXVBMZADNZTJ-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.36
Rot. Bonds4

About N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 118139212) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID118139212
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1cc(-c2ncnc3cc[nH]c23)ccc1C(C)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C24H24N4OS/c1-14-11-17(22-23-19(9-10-25-23)26-13-27-22)7-8-18(14)15(2)28-24(29)21-12-16-5-3-4-6-20(16)30-21/h7-13,15,25H,3-6H2,1-2H3,(H,28,29)
InChIKeyZYKXVBMZADNZTJ-UHFFFAOYSA-N
XLogP5.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 118139212) is N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1cc(-c2ncnc3cc[nH]c23)ccc1C(C)NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZYKXVBMZADNZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-14-11-17(22-23-19(9-10-25-23)26-13-27-22)7-8-18(14)15(2)28-24(29)21-12-16-5-3-4-6-20(16)30-21/h7-13,15,25H,3-6H2,1-2H3,(H,28,29).
What are the key properties of N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118139212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).