N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide

C28H32N4O2S — CID 54757525

IUPACN-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O2S/c1-3-24(31(17-8-7-16-29)27(33)22-13-11-20(2)12-14-22)26-30-23-15-18-35-25(23)28(34)32(26)19-21-9-5-4-6-10-21/h4-6,9-15,18,24H,3,7-8,16-17,19,29H2,1-2H3
InChIKeyZKLUXJVIKUKJPV-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.15
Rot. Bonds10

About N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide

N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide (PubChem CID 54757525) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
PubChem CID54757525
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O2S/c1-3-24(31(17-8-7-16-29)27(33)22-13-11-20(2)12-14-22)26-30-23-15-18-35-25(23)28(34)32(26)19-21-9-5-4-6-10-21/h4-6,9-15,18,24H,3,7-8,16-17,19,29H2,1-2H3
InChIKeyZKLUXJVIKUKJPV-UHFFFAOYSA-N
XLogP5.15
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide (CID 54757525) is N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is ZKLUXJVIKUKJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-3-24(31(17-8-7-16-29)27(33)22-13-11-20(2)12-14-22)26-30-23-15-18-35-25(23)28(34)32(26)19-21-9-5-4-6-10-21/h4-6,9-15,18,24H,3,7-8,16-17,19,29H2,1-2H3.
What are the key properties of N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 488.66 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 54757525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).