N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide

C16H17BrN4O2S — CID 135505425

IUPACN-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H17BrN4O2S/c1-9(14(22)20-13-7-6-10(17)8-18-13)24-16-19-12-5-3-2-4-11(12)15(23)21-16/h6-9H,2-5H2,1H3,(H,18,20,22)(H,19,21,23)
InChIKeyOAEVASJEOZJTPV-UHFFFAOYSA-N
MW409.31 g/mol
LogP2.93
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide

N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 135505425) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID135505425
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H17BrN4O2S/c1-9(14(22)20-13-7-6-10(17)8-18-13)24-16-19-12-5-3-2-4-11(12)15(23)21-16/h6-9H,2-5H2,1H3,(H,18,20,22)(H,19,21,23)
InChIKeyOAEVASJEOZJTPV-UHFFFAOYSA-N
XLogP2.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 135505425) is N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is CC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is OAEVASJEOZJTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-9(14(22)20-13-7-6-10(17)8-18-13)24-16-19-12-5-3-2-4-11(12)15(23)21-16/h6-9H,2-5H2,1H3,(H,18,20,22)(H,19,21,23).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?
N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 409.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135505425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).