benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H24ClN3O4S — CID 68849633

IUPACbenzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1CSc2ccc(C3NC(=O)NC(CCc4ccccc4Cl)=C3C(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C28H24ClN3O4S/c29-20-9-5-4-8-18(20)10-12-21-25(27(34)36-15-17-6-2-1-3-7-17)26(32-28(35)31-21)19-11-13-23-22(14-19)30-24(33)16-37-23/h1-9,11,13-14,26H,10,12,15-16H2,(H,30,33)(H2,31,32,35)
InChIKeyQDNZJCQUCIBLRG-UHFFFAOYSA-N
MW534.04 g/mol
LogP5.37
Rot. Bonds7

About benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68849633) has the molecular formula C28H24ClN3O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68849633
Molecular FormulaC28H24ClN3O4S
Molecular Weight534.04 g/mol
Exact Mass533.12
IUPAC Namebenzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESO=C1CSc2ccc(C3NC(=O)NC(CCc4ccccc4Cl)=C3C(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C28H24ClN3O4S/c29-20-9-5-4-8-18(20)10-12-21-25(27(34)36-15-17-6-2-1-3-7-17)26(32-28(35)31-21)19-11-13-23-22(14-19)30-24(33)16-37-23/h1-9,11,13-14,26H,10,12,15-16H2,(H,30,33)(H2,31,32,35)
InChIKeyQDNZJCQUCIBLRG-UHFFFAOYSA-N
XLogP5.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68849633) is benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is O=C1CSc2ccc(C3NC(=O)NC(CCc4ccccc4Cl)=C3C(=O)OCc3ccccc3)cc2N1.
What is the InChIKey of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QDNZJCQUCIBLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O4S/c29-20-9-5-4-8-18(20)10-12-21-25(27(34)36-15-17-6-2-1-3-7-17)26(32-28(35)31-21)19-11-13-23-22(14-19)30-24(33)16-37-23/h1-9,11,13-14,26H,10,12,15-16H2,(H,30,33)(H2,31,32,35).
What are the key properties of benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 534.04 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68849633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).