N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide

C23H32N4O3S2 — CID 55398696

About N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide

N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 55398696) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
• PubChem CID: 55398696
• Molecular Formula: C23H32N4O3S2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
• SMILES: C=CCn1c(SCC(=O)N(C)CC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C23H32N4O3S2/c1-7-10-27-21(30)19-15-9-8-14(2)11-16(15)32-20(19)24-22(27)31-13-18(29)26(6)12-17(28)25-23(3,4)5/h7,14H,1,8-13H2,2-6H3,(H,25,28)
• InChIKey: ZICJYADPDKCPBC-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?

The IUPAC name of N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide (CID 55398696) is N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?

The canonical SMILES for N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide is C=CCn1c(SCC(=O)N(C)CC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCC(C)C3.

What is the InChIKey of N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?

The InChIKey is ZICJYADPDKCPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-7-10-27-21(30)19-15-9-8-14(2)11-16(15)32-20(19)24-22(27)31-13-18(29)26(6)12-17(28)25-23(3,4)5/h7,14H,1,8-13H2,2-6H3,(H,25,28).

What are the key properties of N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?

N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 476.67 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[methyl-[2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 55398696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).