4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H27N5O3S — CID 58966840

IUPAC4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)c2ccccc2O1
InChIInChI=1S/C31H27N5O3S/c32-29(38)26-18-36(24-13-5-6-14-25(24)39-26)30-22-11-3-4-12-23(22)34-31(35-30)33-17-20-9-1-7-15-27(20)40-28-16-8-2-10-21(28)19-37/h1-16,26,37H,17-19H2,(H2,32,38)(H,33,34,35)
InChIKeyQDSYYNFDCGZTRU-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.27
Rot. Bonds8

About 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 58966840) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID58966840
Molecular FormulaC31H27N5O3S
Molecular Weight549.66 g/mol
Exact Mass549.18
IUPAC Name4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)c2ccccc2O1
InChIInChI=1S/C31H27N5O3S/c32-29(38)26-18-36(24-13-5-6-14-25(24)39-26)30-22-11-3-4-12-23(22)34-31(35-30)33-17-20-9-1-7-15-27(20)40-28-16-8-2-10-21(28)19-37/h1-16,26,37H,17-19H2,(H2,32,38)(H,33,34,35)
InChIKeyQDSYYNFDCGZTRU-UHFFFAOYSA-N
XLogP5.27
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 58966840) is 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)c2ccccc2O1.
What is the InChIKey of 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QDSYYNFDCGZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S/c32-29(38)26-18-36(24-13-5-6-14-25(24)39-26)30-22-11-3-4-12-23(22)34-31(35-30)33-17-20-9-1-7-15-27(20)40-28-16-8-2-10-21(28)19-37/h1-16,26,37H,17-19H2,(H2,32,38)(H,33,34,35).
What are the key properties of 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 58966840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).