N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C25H24N4O2S — CID 133279129

IUPACN-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCOCc1nc(N2CCc3c(cccc3NC(C)=O)C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C25H24N4O2S/c1-16(30)26-21-10-6-9-18-13-29(12-11-19(18)21)24-23-20(17-7-4-3-5-8-17)15-32-25(23)28-22(27-24)14-31-2/h3-10,15H,11-14H2,1-2H3,(H,26,30)
InChIKeyXEGNGKPBCDEWLX-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.03
Rot. Bonds5

About N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 133279129) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID133279129
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCOCc1nc(N2CCc3c(cccc3NC(C)=O)C2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C25H24N4O2S/c1-16(30)26-21-10-6-9-18-13-29(12-11-19(18)21)24-23-20(17-7-4-3-5-8-17)15-32-25(23)28-22(27-24)14-31-2/h3-10,15H,11-14H2,1-2H3,(H,26,30)
InChIKeyXEGNGKPBCDEWLX-UHFFFAOYSA-N
XLogP5.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 133279129) is N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is COCc1nc(N2CCc3c(cccc3NC(C)=O)C2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is XEGNGKPBCDEWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16(30)26-21-10-6-9-18-13-29(12-11-19(18)21)24-23-20(17-7-4-3-5-8-17)15-32-25(23)28-22(27-24)14-31-2/h3-10,15H,11-14H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 133279129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).