2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

C21H21N5O4S2 — CID 40811750

IUPAC2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESO=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21N5O4S2/c27-18(25-20(28)23-15-10-11-32(29,30)13-15)12-31-21-24-17-9-5-4-8-16(17)19(26-21)22-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,22,24,26)(H2,23,25,27,28)/t15-/m0/s1
InChIKeyAZIWHUSNHUWZIL-HNNXBMFYSA-N
MW471.56 g/mol
LogP2.48
Rot. Bonds6

About 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide

2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (PubChem CID 40811750) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
PubChem CID40811750
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
SMILESO=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21N5O4S2/c27-18(25-20(28)23-15-10-11-32(29,30)13-15)12-31-21-24-17-9-5-4-8-16(17)19(26-21)22-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,22,24,26)(H2,23,25,27,28)/t15-/m0/s1
InChIKeyAZIWHUSNHUWZIL-HNNXBMFYSA-N
XLogP2.48
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 17415616
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41305732
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17427665
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 41153324
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40575918
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 7835808
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 18098536
N-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135665386

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The IUPAC name of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide (CID 40811750) is 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
The InChIKey is AZIWHUSNHUWZIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c27-18(25-20(28)23-15-10-11-32(29,30)13-15)12-31-21-24-17-9-5-4-8-16(17)19(26-21)22-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,22,24,26)(H2,23,25,27,28)/t15-/m0/s1.
What are the key properties of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide?
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide is sourced from PubChem (CID 40811750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).