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

C18H18F3N3O2S — CID 156508873

IUPACN-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)12-7-5-11(6-8-12)15(25)22-9-10-27-17-23-14-4-2-1-3-13(14)16(26)24-17/h5-8H,1-4,9-10H2,(H,22,25)(H,23,24,26)
InChIKeyNMJSLPUFPKNQDU-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.19
Rot. Bonds5

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

N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 156508873) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID156508873
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC NameN-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)12-7-5-11(6-8-12)15(25)22-9-10-27-17-23-14-4-2-1-3-13(14)16(26)24-17/h5-8H,1-4,9-10H2,(H,22,25)(H,23,24,26)
InChIKeyNMJSLPUFPKNQDU-UHFFFAOYSA-N
XLogP3.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide (CID 156508873) is N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide is O=C(NCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NMJSLPUFPKNQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)12-7-5-11(6-8-12)15(25)22-9-10-27-17-23-14-4-2-1-3-13(14)16(26)24-17/h5-8H,1-4,9-10H2,(H,22,25)(H,23,24,26).
What are the key properties of N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 397.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 156508873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).