4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C18H18N6O2S — CID 57390779

IUPAC4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIInChI=1S/C18H18N6O2S/c1-8(25)21-11-4-2-3-9(7-11)14-12-13(19)15(16(20)26)27-17(12)24-18(23-14)22-10-5-6-10/h2-4,7,10H,5-6,19H2,1H3,(H2,20,26)(H,21,25)(H,22,23,24)
InChIKeySTPLIPOPCFWZBX-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.57
Rot. Bonds5

About 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide

4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57390779) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57390779
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIInChI=1S/C18H18N6O2S/c1-8(25)21-11-4-2-3-9(7-11)14-12-13(19)15(16(20)26)27-17(12)24-18(23-14)22-10-5-6-10/h2-4,7,10H,5-6,19H2,1H3,(H2,20,26)(H,21,25)(H,22,23,24)
InChIKeySTPLIPOPCFWZBX-UHFFFAOYSA-N
XLogP2.57
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 57390779) is 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide is CC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1.
What is the InChIKey of 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is STPLIPOPCFWZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-8(25)21-11-4-2-3-9(7-11)14-12-13(19)15(16(20)26)27-17(12)24-18(23-14)22-10-5-6-10/h2-4,7,10H,5-6,19H2,1H3,(H2,20,26)(H,21,25)(H,22,23,24).
What are the key properties of 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidophenyl)-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57390779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).