3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide

C17H15Cl2N5O2S — CID 59647340

IUPAC3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
SMILESCC(=O)c1sc2nc(NCCC(N)=O)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C17H15Cl2N5O2S/c1-7(25)15-13(21)12-14(8-2-3-9(18)10(19)6-8)23-17(24-16(12)27-15)22-5-4-11(20)26/h2-3,6H,4-5,21H2,1H3,(H2,20,26)(H,22,23,24)
InChIKeyXQMOHNSAVYQXSE-UHFFFAOYSA-N
MW424.31 g/mol
LogP3.74
Rot. Bonds6

About 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide

3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide (PubChem CID 59647340) has the molecular formula C17H15Cl2N5O2S and a molecular weight of 424.31 g/mol. Its IUPAC name is 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
PubChem CID59647340
Molecular FormulaC17H15Cl2N5O2S
Molecular Weight424.31 g/mol
Exact Mass423.03
IUPAC Name3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
SMILESCC(=O)c1sc2nc(NCCC(N)=O)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIInChI=1S/C17H15Cl2N5O2S/c1-7(25)15-13(21)12-14(8-2-3-9(18)10(19)6-8)23-17(24-16(12)27-15)22-5-4-11(20)26/h2-3,6H,4-5,21H2,1H3,(H2,20,26)(H,22,23,24)
InChIKeyXQMOHNSAVYQXSE-UHFFFAOYSA-N
XLogP3.74
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647364
5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647118
1-[5-amino-4-(3,4-dichlorophenyl)-2-(ethylamino)thieno[2,3-d]pyrimidin-6-yl]propan-1-one
CID 59647170
5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24738661
5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647009
6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidine-2-carboxamide;1-[5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 90909014
1-[5-amino-2-(azetidin-1-yl)-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(4-hydroxybutylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-(propan-2-ylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl]ethanone
CID 158249298
5-amino-4-(3,4-dichlorophenyl)-2-[[1-(hydroxymethyl)cyclopropyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647058
5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24738982
5-amino-2-(butan-2-ylamino)-4-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 143513310
5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 69303095
1-[5-amino-4-(3-chlorophenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647302

Frequently Asked Questions

What is the IUPAC name of 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
The IUPAC name of 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide (CID 59647340) is 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide.
What is the SMILES notation for 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
The canonical SMILES for 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide is CC(=O)c1sc2nc(NCCC(N)=O)nc(-c3ccc(Cl)c(Cl)c3)c2c1N.
What is the InChIKey of 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
The InChIKey is XQMOHNSAVYQXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2S/c1-7(25)15-13(21)12-14(8-2-3-9(18)10(19)6-8)23-17(24-16(12)27-15)22-5-4-11(20)26/h2-3,6H,4-5,21H2,1H3,(H2,20,26)(H,22,23,24).
What are the key properties of 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide has a molecular weight of 424.31 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 59647340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).