N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C23H21N3O4S — CID 69245137

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H21N3O4S/c1-29-18-9-5-8-16(10-18)11-24-22(28)20-25-21(27)19-17(14-31-23(19)26-20)13-30-12-15-6-3-2-4-7-15/h2-10,14H,11-13H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyJSYCWYGCWPUYSY-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.64
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide

N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 69245137) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID69245137
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H21N3O4S/c1-29-18-9-5-8-16(10-18)11-24-22(28)20-25-21(27)19-17(14-31-23(19)26-20)13-30-12-15-6-3-2-4-7-15/h2-10,14H,11-13H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyJSYCWYGCWPUYSY-UHFFFAOYSA-N
XLogP3.64
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 69245137) is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide is COc1cccc(CNC(=O)c2nc3scc(COCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is JSYCWYGCWPUYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-29-18-9-5-8-16(10-18)11-24-22(28)20-25-21(27)19-17(14-31-23(19)26-20)13-30-12-15-6-3-2-4-7-15/h2-10,14H,11-13H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 69245137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).