N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide

C25H28N4O2S2 — CID 54758127

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1sccc1C
InChIInChI=1S/C25H28N4O2S2/c1-3-20(28(13-7-12-26)24(30)21-17(2)10-14-32-21)23-27-19-11-15-33-22(19)25(31)29(23)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,20H,3,7,12-13,16,26H2,1-2H3
InChIKeyQVLDJIURFYQAEX-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.82
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide (PubChem CID 54758127) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide
PubChem CID54758127
Molecular FormulaC25H28N4O2S2
Molecular Weight480.66 g/mol
Exact Mass480.17
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1sccc1C
InChIInChI=1S/C25H28N4O2S2/c1-3-20(28(13-7-12-26)24(30)21-17(2)10-14-32-21)23-27-19-11-15-33-22(19)25(31)29(23)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,20H,3,7,12-13,16,26H2,1-2H3
InChIKeyQVLDJIURFYQAEX-UHFFFAOYSA-N
XLogP4.82
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide (CID 54758127) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1sccc1C.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide?
The InChIKey is QVLDJIURFYQAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-3-20(28(13-7-12-26)24(30)21-17(2)10-14-32-21)23-27-19-11-15-33-22(19)25(31)29(23)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,20H,3,7,12-13,16,26H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide has a molecular weight of 480.66 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 54758127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).