(3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide

C19H27N4O2S+ — CID 8585414

About (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8585414) has the molecular formula C19H27N4O2S+ and a molecular weight of 375.52 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide
• PubChem CID: 8585414
• Molecular Formula: C19H27N4O2S+
• Molecular Weight: 375.52 g/mol
• Exact Mass: 375.18
• IUPAC Name: (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide
• SMILES: C[C@H]1CCc2c(sc3nc([C@H](C)[NH+]4CCC[C@H](C(N)=O)C4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C19H26N4O2S/c1-10-5-6-13-14(8-10)26-19-15(13)18(25)21-17(22-19)11(2)23-7-3-4-12(9-23)16(20)24/h10-12H,3-9H2,1-2H3,(H2,20,24)(H,21,22,25)/p+1/t10-,11-,12-/m0/s1
• InChIKey: VJLJETOAJLHHIG-SRVKXCTJSA-O
• XLogP: 0.95
• TPSA: 93.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.52
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide (CID 8585414) is (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide.

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

The canonical SMILES for (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide is C[C@H]1CCc2c(sc3nc([C@H](C)[NH+]4CCC[C@H](C(N)=O)C4)[nH]c(=O)c23)C1.

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

The InChIKey is VJLJETOAJLHHIG-SRVKXCTJSA-O. The full InChI is InChI=1S/C19H26N4O2S/c1-10-5-6-13-14(8-10)26-19-15(13)18(25)21-17(22-19)11(2)23-7-3-4-12(9-23)16(20)24/h10-12H,3-9H2,1-2H3,(H2,20,24)(H,21,22,25)/p+1/t10-,11-,12-/m0/s1.

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

(3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8585414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).