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

C25H28N4O3S2 — CID 41305732

IUPAC2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H28N4O3S2/c30-23(29(19-10-4-5-11-19)20-14-15-34(31,32)17-20)16-33-25-27-22-13-7-6-12-21(22)24(28-25)26-18-8-2-1-3-9-18/h1-3,6-9,12-13,19-20H,4-5,10-11,14-17H2,(H,26,27,28)/t20-/m1/s1
InChIKeyCCAJHOBEDWYMBH-HXUWFJFHSA-N
MW496.66 g/mol
LogP4.42
Rot. Bonds7

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

2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41305732) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41305732
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C25H28N4O3S2/c30-23(29(19-10-4-5-11-19)20-14-15-34(31,32)17-20)16-33-25-27-22-13-7-6-12-21(22)24(28-25)26-18-8-2-1-3-9-18/h1-3,6-9,12-13,19-20H,4-5,10-11,14-17H2,(H,26,27,28)/t20-/m1/s1
InChIKeyCCAJHOBEDWYMBH-HXUWFJFHSA-N
XLogP4.42
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(4-anilinoquinazolin-2-yl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17427665
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 40811750
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-pyridin-2-ylsulfanylacetamide
CID 7376539
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4881986
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41131813
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
N-(1,1-dioxothiolan-3-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 17415616
2-[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-N-phenylbenzamide
CID 24562064
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 41153713
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 36545692

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 41305732) is 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is CCAJHOBEDWYMBH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c30-23(29(19-10-4-5-11-19)20-14-15-34(31,32)17-20)16-33-25-27-22-13-7-6-12-21(22)24(28-25)26-18-8-2-1-3-9-18/h1-3,6-9,12-13,19-20H,4-5,10-11,14-17H2,(H,26,27,28)/t20-/m1/s1.
What are the key properties of 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 496.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinoquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41305732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).