ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium

C19H29N4O2S+ — CID 9023214

About ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium

ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium (PubChem CID 9023214) has the molecular formula C19H29N4O2S+ and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium.

Molecular Properties

• Compound Name: ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium
• PubChem CID: 9023214
• Molecular Formula: C19H29N4O2S+
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.20
• IUPAC Name: ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium
• SMILES: CCNC(=O)C[NH+](CC)[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
• InChI: InChI=1S/C19H28N4O2S/c1-5-20-15(24)10-23(6-2)12(4)17-21-18(25)16-13-8-7-11(3)9-14(13)26-19(16)22-17/h11-12H,5-10H2,1-4H3,(H,20,24)(H,21,22,25)/p+1/t11-,12+/m1/s1
• InChIKey: ZIIIVKUWGODSFU-NEPJUHHUSA-O
• XLogP: 1.21
• TPSA: 79.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium?

The IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium (CID 9023214) is ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium.

What is the SMILES notation for ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium?

The canonical SMILES for ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium is CCNC(=O)C[NH+](CC)[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.

What is the InChIKey of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium?

The InChIKey is ZIIIVKUWGODSFU-NEPJUHHUSA-O. The full InChI is InChI=1S/C19H28N4O2S/c1-5-20-15(24)10-23(6-2)12(4)17-21-18(25)16-13-8-7-11(3)9-14(13)26-19(16)22-17/h11-12H,5-10H2,1-4H3,(H,20,24)(H,21,22,25)/p+1/t11-,12+/m1/s1.

What are the key properties of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium?

ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium has a molecular weight of 377.53 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium is sourced from PubChem (CID 9023214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).