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

C26H27FN4O2S — CID 54758036

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O2S/c1-2-22(30(15-6-14-28)25(32)19-9-11-20(27)12-10-19)24-29-21-13-16-34-23(21)26(33)31(24)17-18-7-4-3-5-8-18/h3-5,7-13,16,22H,2,6,14-15,17,28H2,1H3
InChIKeyMNPONNYJYUEWRH-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.59
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide (PubChem CID 54758036) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide
PubChem CID54758036
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O2S/c1-2-22(30(15-6-14-28)25(32)19-9-11-20(27)12-10-19)24-29-21-13-16-34-23(21)26(33)31(24)17-18-7-4-3-5-8-18/h3-5,7-13,16,22H,2,6,14-15,17,28H2,1H3
InChIKeyMNPONNYJYUEWRH-UHFFFAOYSA-N
XLogP4.59
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.59
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-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide (CID 54758036) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide?
The InChIKey is MNPONNYJYUEWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-2-22(30(15-6-14-28)25(32)19-9-11-20(27)12-10-19)24-29-21-13-16-34-23(21)26(33)31(24)17-18-7-4-3-5-8-18/h3-5,7-13,16,22H,2,6,14-15,17,28H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-fluorobenzamide has a molecular weight of 478.59 g/mol, XLogP of 4.59, 9 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-fluorobenzamide is sourced from PubChem (CID 54758036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).