5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C22H20N4O2S2 — CID 11711801

IUPAC5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23)c1
InChIInChI=1S/C22H20N4O2S2/c1-28-15-10-6-9-14(11-15)18-16-17(23)19(30-21(16)26-22(25-18)29-2)20(27)24-12-13-7-4-3-5-8-13/h3-11H,12,23H2,1-2H3,(H,24,27)
InChIKeyRNFUMAIFJZPIHG-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.60
Rot. Bonds6

About 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11711801) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11711801
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23)c1
InChIInChI=1S/C22H20N4O2S2/c1-28-15-10-6-9-14(11-15)18-16-17(23)19(30-21(16)26-22(25-18)29-2)20(27)24-12-13-7-4-3-5-8-13/h3-11H,12,23H2,1-2H3,(H,24,27)
InChIKeyRNFUMAIFJZPIHG-UHFFFAOYSA-N
XLogP4.60
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 11711801) is 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(-c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23)c1.
What is the InChIKey of 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RNFUMAIFJZPIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-28-15-10-6-9-14(11-15)18-16-17(23)19(30-21(16)26-22(25-18)29-2)20(27)24-12-13-7-4-3-5-8-13/h3-11H,12,23H2,1-2H3,(H,24,27).
What are the key properties of 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-benzyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11711801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).