N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine

C16H15N3O2S2 — CID 40952403

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine
SMILESO=S1(=O)CC[C@H](Nc2nc(-c3ccsc3)nc3ccccc23)C1
InChIInChI=1S/C16H15N3O2S2/c20-23(21)8-6-12(10-23)17-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-22-9-11/h1-5,7,9,12H,6,8,10H2,(H,17,18,19)/t12-/m0/s1
InChIKeyDTYXGPJPXUNFDL-LBPRGKRZSA-N
MW345.45 g/mol
LogP2.96
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine

N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine (PubChem CID 40952403) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine
PubChem CID40952403
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine
SMILESO=S1(=O)CC[C@H](Nc2nc(-c3ccsc3)nc3ccccc23)C1
InChIInChI=1S/C16H15N3O2S2/c20-23(21)8-6-12(10-23)17-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-22-9-11/h1-5,7,9,12H,6,8,10H2,(H,17,18,19)/t12-/m0/s1
InChIKeyDTYXGPJPXUNFDL-LBPRGKRZSA-N
XLogP2.96
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine (CID 40952403) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine is O=S1(=O)CC[C@H](Nc2nc(-c3ccsc3)nc3ccccc23)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine?
The InChIKey is DTYXGPJPXUNFDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c20-23(21)8-6-12(10-23)17-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-22-9-11/h1-5,7,9,12H,6,8,10H2,(H,17,18,19)/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-thiophen-3-ylquinazolin-4-amine has a molecular weight of 345.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 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-thiophen-3-ylquinazolin-4-amine is sourced from PubChem (CID 40952403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).