4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide

C18H19F2N3O2S — CID 171736664

IUPAC4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)F)cc1
InChIInChI=1S/C18H19F2N3O2S/c19-15(20)11-5-7-12(8-6-11)16(24)21-9-10-26-18-22-14-4-2-1-3-13(14)17(25)23-18/h5-8,15H,1-4,9-10H2,(H,21,24)(H,22,23,25)
InChIKeyOZWZTZQFXBGHPZ-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.11
Rot. Bonds6

About 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide

4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide (PubChem CID 171736664) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide
PubChem CID171736664
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)F)cc1
InChIInChI=1S/C18H19F2N3O2S/c19-15(20)11-5-7-12(8-6-11)16(24)21-9-10-26-18-22-14-4-2-1-3-13(14)17(25)23-18/h5-8,15H,1-4,9-10H2,(H,21,24)(H,22,23,25)
InChIKeyOZWZTZQFXBGHPZ-UHFFFAOYSA-N
XLogP3.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3827619
CID 1299413
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CID 4877291
CID 4877291
CID 135413606
CID 135413606
CID 135521429
CID 135521429
CID 135541130
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CID 145971466
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CID 162672644
CID 162672644

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide?
The IUPAC name of 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide (CID 171736664) is 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide?
The canonical SMILES for 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide is O=C(NCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)F)cc1.
What is the InChIKey of 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide?
The InChIKey is OZWZTZQFXBGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c19-15(20)11-5-7-12(8-6-11)16(24)21-9-10-26-18-22-14-4-2-1-3-13(14)17(25)23-18/h5-8,15H,1-4,9-10H2,(H,21,24)(H,22,23,25).
What are the key properties of 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide?
4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide has a molecular weight of 379.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]benzamide is sourced from PubChem (CID 171736664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).