N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide

C19H27N3O2S2 — CID 8928893

About N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide

N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide (PubChem CID 8928893) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
• PubChem CID: 8928893
• Molecular Formula: C19H27N3O2S2
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.15
• IUPAC Name: N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
• SMILES: CC(C)CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
• InChI: InChI=1S/C19H27N3O2S2/c1-11(2)6-7-20-16(23)10-25-9-15-21-18(24)17-13-5-4-12(3)8-14(13)26-19(17)22-15/h11-12H,4-10H2,1-3H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
• InChIKey: UVEZCPHKAQNVEY-LBPRGKRZSA-N
• XLogP: 3.50
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide?

The IUPAC name of N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide (CID 8928893) is N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide.

What is the SMILES notation for N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide?

The canonical SMILES for N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide is CC(C)CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3.

What is the InChIKey of N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide?

The InChIKey is UVEZCPHKAQNVEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-11(2)6-7-20-16(23)10-25-9-15-21-18(24)17-13-5-4-12(3)8-14(13)26-19(17)22-15/h11-12H,4-10H2,1-3H3,(H,20,23)(H,21,22,24)/t12-/m0/s1.

What are the key properties of N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide?

N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide has a molecular weight of 393.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 8928893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).