(2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C21H18FN3O2S3 — CID 135897466

About (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 135897466) has the molecular formula C21H18FN3O2S3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 135897466
• Molecular Formula: C21H18FN3O2S3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.05
• IUPAC Name: (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: C[C@H](SCc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1)C(=O)NCc1cccs1
• InChI: InChI=1S/C21H18FN3O2S3/c1-12(20(26)23-10-15-3-2-8-28-15)29-11-18-24-16-9-17(30-19(16)21(27)25-18)13-4-6-14(22)7-5-13/h2-9,12H,10-11H2,1H3,(H,23,26)(H,24,25,27)/t12-/m0/s1
• InChIKey: CDQOLDVLDILZTO-LBPRGKRZSA-N
• XLogP: 4.79
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 135897466) is (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is C[C@H](SCc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1)C(=O)NCc1cccs1.

What is the InChIKey of (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is CDQOLDVLDILZTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18FN3O2S3/c1-12(20(26)23-10-15-3-2-8-28-15)29-11-18-24-16-9-17(30-19(16)21(27)25-18)13-4-6-14(22)7-5-13/h2-9,12H,10-11H2,1H3,(H,23,26)(H,24,25,27)/t12-/m0/s1.

What are the key properties of (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

(2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 459.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 135897466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).