tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide

C132H108Cl6N18O26S13 — CID 158064940

IUPACtetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide

SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(C)nc2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=S=O

InChIInChI=1S/6C22H18ClN3O4S2.O2S/c4*1-13-3-5-18-17(9-13)22(28)26(14(2)25-18)20-7-4-15(11-24-20)10-16(27)12-32(29,30)21-8-6-19(23)31-21;2*1-13-3-5-17-18(9-13)25-14(2)26(22(17)28)20-7-4-15(11-24-20)10-16(27)12-32(29,30)21-8-6-19(23)31-21;1-3-2/h6*3-9,11H,10,12H2,1-2H3;

InChIKeyFLCLBVOFTOFOIB-UHFFFAOYSA-N

MW2992.00 g/mol

LogP21.52

Rot. Bonds36

About tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide

tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide (PubChem CID 158064940) has the molecular formula C132H108Cl6N18O26S13 and a molecular weight of 2992.00 g/mol. Its IUPAC name is tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide.

Molecular Properties

Compound Name	tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide
PubChem CID	158064940
Molecular Formula	C132H108Cl6N18O26S13
Molecular Weight	2992.00 g/mol
Exact Mass	2986.22
IUPAC Name	tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide
SMILES	Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(C)nc2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=S=O
InChI	InChI=1S/6C22H18ClN3O4S2.O2S/c41-13-3-5-18-17(9-13)22(28)26(14(2)25-18)20-7-4-15(11-24-20)10-16(27)12-32(29,30)21-8-6-19(23)31-21;21-13-3-5-17-18(9-13)25-14(2)26(22(17)28)20-7-4-15(11-24-20)10-16(27)12-32(29,30)21-8-6-19(23)31-21;1-3-2/h6*3-9,11H,10,12H2,1-2H3;
InChIKey	FLCLBVOFTOFOIB-UHFFFAOYSA-N
XLogP	21.52
TPSA	628.08 Å²
H-Bond Donors
H-Bond Acceptors	50
Rotatable Bonds	36
Heavy Atoms	195
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2992.00
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide?

The IUPAC name of tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide (CID 158064940) is tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide.

What is the SMILES notation for tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide?

The canonical SMILES for tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(C)nc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(C)nc2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.Cc1ccc2nc(C)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)c(=O)c2c1.O=S=O.

What is the InChIKey of tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide?

The InChIKey is FLCLBVOFTOFOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/6C22H18ClN3O4S2.O2S/c4*1-13-3-5-18-17(9-13)22(28)26(14(2)25-18)20-7-4-15(11-24-20)10-16(27)12-32(29,30)21-8-6-19(23)31-21;2*1-13-3-5-17-18(9-13)25-14(2)26(22(17)28)20-7-4-15(11-24-20)10-16(27)12-32(29,30)21-8-6-19(23)31-21;1-3-2/h6*3-9,11H,10,12H2,1-2H3;.

What are the key properties of tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide?

tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide has a molecular weight of 2992.00 g/mol, XLogP of 21.52, 36 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide is sourced from PubChem (CID 158064940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).