5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H22N4O2S2 — CID 11604835

IUPAC5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)c1
InChIInChI=1S/C23H22N4O2S2/c1-29-16-10-6-9-15(13-16)19-17-18(24)20(31-22(17)27-23(26-19)30-2)21(28)25-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12,24H2,1-2H3,(H,25,28)
InChIKeyANFSNQLMLULUFN-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.64
Rot. Bonds7

About 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11604835) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11604835
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)c1
InChIInChI=1S/C23H22N4O2S2/c1-29-16-10-6-9-15(13-16)19-17-18(24)20(31-22(17)27-23(26-19)30-2)21(28)25-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12,24H2,1-2H3,(H,25,28)
InChIKeyANFSNQLMLULUFN-UHFFFAOYSA-N
XLogP4.64
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 11604835) is 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(-c2nc(SC)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)c1.
What is the InChIKey of 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ANFSNQLMLULUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-29-16-10-6-9-15(13-16)19-17-18(24)20(31-22(17)27-23(26-19)30-2)21(28)25-12-11-14-7-4-3-5-8-14/h3-10,13H,11-12,24H2,1-2H3,(H,25,28).
What are the key properties of 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-methoxyphenyl)-2-methylsulfanyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11604835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).