2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one

C37H32N6O4S2 — CID 166186023

IUPAC2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one
SMILESCOc1ccc(Cc2nc(Sc3nc4ccccc4c(=O)n3-c3c(C)n(C)n(-c4ccccc4)c3=O)c3c4c(sc3n2)CCC4)cc1OC
InChIInChI=1S/C37H32N6O4S2/c1-21-32(36(45)43(41(21)2)23-11-6-5-7-12-23)42-35(44)24-13-8-9-15-26(24)38-37(42)49-34-31-25-14-10-16-29(25)48-33(31)39-30(40-34)20-22-17-18-27(46-3)28(19-22)47-4/h5-9,11-13,15,17-19H,10,14,16,20H2,1-4H3
InChIKeyKVMLKTXHILQWHI-UHFFFAOYSA-N
MW688.84 g/mol
LogP6.44
Rot. Bonds8

About 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one

2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one (PubChem CID 166186023) has the molecular formula C37H32N6O4S2 and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one
PubChem CID166186023
Molecular FormulaC37H32N6O4S2
Molecular Weight688.84 g/mol
Exact Mass688.19
IUPAC Name2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one
SMILESCOc1ccc(Cc2nc(Sc3nc4ccccc4c(=O)n3-c3c(C)n(C)n(-c4ccccc4)c3=O)c3c4c(sc3n2)CCC4)cc1OC
InChIInChI=1S/C37H32N6O4S2/c1-21-32(36(45)43(41(21)2)23-11-6-5-7-12-23)42-35(44)24-13-8-9-15-26(24)38-37(42)49-34-31-25-14-10-16-29(25)48-33(31)39-30(40-34)20-22-17-18-27(46-3)28(19-22)47-4/h5-9,11-13,15,17-19H,10,14,16,20H2,1-4H3
InChIKeyKVMLKTXHILQWHI-UHFFFAOYSA-N
XLogP6.44
TPSA106.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one (CID 166186023) is 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one is COc1ccc(Cc2nc(Sc3nc4ccccc4c(=O)n3-c3c(C)n(C)n(-c4ccccc4)c3=O)c3c4c(sc3n2)CCC4)cc1OC.
What is the InChIKey of 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?
The InChIKey is KVMLKTXHILQWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O4S2/c1-21-32(36(45)43(41(21)2)23-11-6-5-7-12-23)42-35(44)24-13-8-9-15-26(24)38-37(42)49-34-31-25-14-10-16-29(25)48-33(31)39-30(40-34)20-22-17-18-27(46-3)28(19-22)47-4/h5-9,11-13,15,17-19H,10,14,16,20H2,1-4H3.
What are the key properties of 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?
2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one has a molecular weight of 688.84 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 166186023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).