(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C21H22N4O3S2 — CID 41358255

About (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 41358255) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 41358255
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C21H22N4O3S2/c1-12(19(27)22-9-17(26)23-14-7-8-14)29-11-16-24-20(28)18-15(10-30-21(18)25-16)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,27)(H,23,26)(H,24,25,28)/t12-/m0/s1
• InChIKey: PQXXYOWABZAYFN-LBPRGKRZSA-N
• XLogP: 2.67
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 41358255) is (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCC(=O)NC1CC1.

What is the InChIKey of (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is PQXXYOWABZAYFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-12(19(27)22-9-17(26)23-14-7-8-14)29-11-16-24-20(28)18-15(10-30-21(18)25-16)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,27)(H,23,26)(H,24,25,28)/t12-/m0/s1.

What are the key properties of (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 442.57 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 41358255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).