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

C28H30N4O4S — CID 54758217

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C28H30N4O4S/c1-2-21(31(15-8-14-29)27(33)24-18-35-22-11-6-7-12-23(22)36-24)26-30-20-13-16-37-25(20)28(34)32(26)17-19-9-4-3-5-10-19/h3-7,9-13,16,21,24H,2,8,14-15,17-18,29H2,1H3
InChIKeyFXIRPBZAEDIOMO-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.97
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 54758217) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID54758217
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C28H30N4O4S/c1-2-21(31(15-8-14-29)27(33)24-18-35-22-11-6-7-12-23(22)36-24)26-30-20-13-16-37-25(20)28(34)32(26)17-19-9-4-3-5-10-19/h3-7,9-13,16,21,24H,2,8,14-15,17-18,29H2,1H3
InChIKeyFXIRPBZAEDIOMO-UHFFFAOYSA-N
XLogP3.97
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.97
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]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 54758217) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FXIRPBZAEDIOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-2-21(31(15-8-14-29)27(33)24-18-35-22-11-6-7-12-23(22)36-24)26-30-20-13-16-37-25(20)28(34)32(26)17-19-9-4-3-5-10-19/h3-7,9-13,16,21,24H,2,8,14-15,17-18,29H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 3.97, 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]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 54758217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).