N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide

C14H19N3O4S2 — CID 135938673

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135938673) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
• PubChem CID: 135938673
• Molecular Formula: C14H19N3O4S2
• Molecular Weight: 357.46 g/mol
• Exact Mass: 357.08
• IUPAC Name: N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H19N3O4S2/c18-12(15-9-5-6-23(20,21)8-9)7-22-14-16-11-4-2-1-3-10(11)13(19)17-14/h9H,1-8H2,(H,15,18)(H,16,17,19)/t9-/m0/s1
• InChIKey: GDRVDTYZMBRPTM-VIFPVBQESA-N
• XLogP: 0.04
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.46
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135938673) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?

The InChIKey is GDRVDTYZMBRPTM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N3O4S2/c18-12(15-9-5-6-23(20,21)8-9)7-22-14-16-11-4-2-1-3-10(11)13(19)17-14/h9H,1-8H2,(H,15,18)(H,16,17,19)/t9-/m0/s1.

What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide?

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 357.46 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135938673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).