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

C27H29FN4O2S — CID 54758031

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C27H29FN4O2S/c1-3-23(31(14-7-13-29)26(33)20-11-10-18(2)21(28)16-20)25-30-22-12-15-35-24(22)27(34)32(25)17-19-8-5-4-6-9-19/h4-6,8-12,15-16,23H,3,7,13-14,17,29H2,1-2H3
InChIKeyAWTZZGULCLAXKO-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.90
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide (PubChem CID 54758031) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide
PubChem CID54758031
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C27H29FN4O2S/c1-3-23(31(14-7-13-29)26(33)20-11-10-18(2)21(28)16-20)25-30-22-12-15-35-24(22)27(34)32(25)17-19-8-5-4-6-9-19/h4-6,8-12,15-16,23H,3,7,13-14,17,29H2,1-2H3
InChIKeyAWTZZGULCLAXKO-UHFFFAOYSA-N
XLogP4.90
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide (CID 54758031) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide?
The InChIKey is AWTZZGULCLAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-3-23(31(14-7-13-29)26(33)20-11-10-18(2)21(28)16-20)25-30-22-12-15-35-24(22)27(34)32(25)17-19-8-5-4-6-9-19/h4-6,8-12,15-16,23H,3,7,13-14,17,29H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-3-fluoro-4-methylbenzamide has a molecular weight of 492.62 g/mol, XLogP of 4.90, 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]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 54758031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).