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

C28H32N4O2S — CID 54758032

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)N(CCCN)C(CC)c2nc3ccsc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N4O2S/c1-3-20-11-13-22(14-12-20)27(33)31(17-8-16-29)24(4-2)26-30-23-15-18-35-25(23)28(34)32(26)19-21-9-6-5-7-10-21/h5-7,9-15,18,24H,3-4,8,16-17,19,29H2,1-2H3
InChIKeyJYBSUQNLHZSDOL-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.01
Rot. Bonds10

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

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide (PubChem CID 54758032) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide
PubChem CID54758032
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)N(CCCN)C(CC)c2nc3ccsc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N4O2S/c1-3-20-11-13-22(14-12-20)27(33)31(17-8-16-29)24(4-2)26-30-23-15-18-35-25(23)28(34)32(26)19-21-9-6-5-7-10-21/h5-7,9-15,18,24H,3-4,8,16-17,19,29H2,1-2H3
InChIKeyJYBSUQNLHZSDOL-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-4-ethylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide (CID 54758032) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide is CCc1ccc(C(=O)N(CCCN)C(CC)c2nc3ccsc3c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide?
The InChIKey is JYBSUQNLHZSDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-3-20-11-13-22(14-12-20)27(33)31(17-8-16-29)24(4-2)26-30-23-15-18-35-25(23)28(34)32(26)19-21-9-6-5-7-10-21/h5-7,9-15,18,24H,3-4,8,16-17,19,29H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-ethylbenzamide has a molecular weight of 488.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-ethylbenzamide is sourced from PubChem (CID 54758032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).