2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C20H18N4O2S — CID 46926039

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCc1ccsc1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2
InChIInChI=1S/C20H18N4O2S/c1-11-9-10-27-18(11)17-16-13(6-4-7-14(16)25)21-19(23-17)24-20-22-12-5-2-3-8-15(12)26-20/h2-3,5,8-10,17H,4,6-7H2,1H3,(H2,21,22,23,24)
InChIKeyONNJILHUFHKAKO-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.32
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 46926039) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID46926039
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCc1ccsc1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2
InChIInChI=1S/C20H18N4O2S/c1-11-9-10-27-18(11)17-16-13(6-4-7-14(16)25)21-19(23-17)24-20-22-12-5-2-3-8-15(12)26-20/h2-3,5,8-10,17H,4,6-7H2,1H3,(H2,21,22,23,24)
InChIKeyONNJILHUFHKAKO-UHFFFAOYSA-N
XLogP4.32
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 46926039) is 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is Cc1ccsc1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is ONNJILHUFHKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-11-9-10-27-18(11)17-16-13(6-4-7-14(16)25)21-19(23-17)24-20-22-12-5-2-3-8-15(12)26-20/h2-3,5,8-10,17H,4,6-7H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 378.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(3-methylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 46926039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).