N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide

C27H28N4O4S — CID 54758306

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N4O4S/c1-2-21(30(13-6-12-28)26(32)19-9-10-22-23(15-19)35-17-34-22)25-29-20-11-14-36-24(20)27(33)31(25)16-18-7-4-3-5-8-18/h3-5,7-11,14-15,21H,2,6,12-13,16-17,28H2,1H3
InChIKeyPVOOZLNTUSMLCB-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.18
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54758306) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID54758306
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N4O4S/c1-2-21(30(13-6-12-28)26(32)19-9-10-22-23(15-19)35-17-34-22)25-29-20-11-14-36-24(20)27(33)31(25)16-18-7-4-3-5-8-18/h3-5,7-11,14-15,21H,2,6,12-13,16-17,28H2,1H3
InChIKeyPVOOZLNTUSMLCB-UHFFFAOYSA-N
XLogP4.18
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide (CID 54758306) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PVOOZLNTUSMLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-2-21(30(13-6-12-28)26(32)19-9-10-22-23(15-19)35-17-34-22)25-29-20-11-14-36-24(20)27(33)31(25)16-18-7-4-3-5-8-18/h3-5,7-11,14-15,21H,2,6,12-13,16-17,28H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54758306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).