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

C21H18FN3O2S3 — CID 135897466

IUPAC(2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](SCc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1)C(=O)NCc1cccs1
InChIInChI=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
InChIKeyCDQOLDVLDILZTO-LBPRGKRZSA-N
MW459.59 g/mol
LogP4.79
Rot. Bonds7

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 CID135897466
Molecular FormulaC21H18FN3O2S3
Molecular Weight459.59 g/mol
Exact Mass459.05
IUPAC Name(2S)-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@H](SCc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1)C(=O)NCc1cccs1
InChIInChI=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
InChIKeyCDQOLDVLDILZTO-LBPRGKRZSA-N
XLogP4.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).