4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one

C30H33N3O2S2 — CID 50938851

IUPAC4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one
SMILESCOc1cc2c(cc1-c1cccnc1)C1=C(c3cccs3)C3CSCCN(C(C)(C)C)C(=O)C3N1CC2
InChIInChI=1S/C30H33N3O2S2/c1-30(2,3)33-12-14-36-18-23-26(25-8-6-13-37-25)27-22-16-21(20-7-5-10-31-17-20)24(35-4)15-19(22)9-11-32(27)28(23)29(33)34/h5-8,10,13,15-17,23,28H,9,11-12,14,18H2,1-4H3
InChIKeyICQOKDMBTIWEIZ-UHFFFAOYSA-N
MW531.75 g/mol
LogP5.92
Rot. Bonds3

About 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one

4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one (PubChem CID 50938851) has the molecular formula C30H33N3O2S2 and a molecular weight of 531.75 g/mol. Its IUPAC name is 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one.

Molecular Properties

Compound Name4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one
PubChem CID50938851
Molecular FormulaC30H33N3O2S2
Molecular Weight531.75 g/mol
Exact Mass531.20
IUPAC Name4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one
SMILESCOc1cc2c(cc1-c1cccnc1)C1=C(c3cccs3)C3CSCCN(C(C)(C)C)C(=O)C3N1CC2
InChIInChI=1S/C30H33N3O2S2/c1-30(2,3)33-12-14-36-18-23-26(25-8-6-13-37-25)27-22-16-21(20-7-5-10-31-17-20)24(35-4)15-19(22)9-11-32(27)28(23)29(33)34/h5-8,10,13,15-17,23,28H,9,11-12,14,18H2,1-4H3
InChIKeyICQOKDMBTIWEIZ-UHFFFAOYSA-N
XLogP5.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one?
The IUPAC name of 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one (CID 50938851) is 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one.
What is the SMILES notation for 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one?
The canonical SMILES for 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one is COc1cc2c(cc1-c1cccnc1)C1=C(c3cccs3)C3CSCCN(C(C)(C)C)C(=O)C3N1CC2.
What is the InChIKey of 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one?
The InChIKey is ICQOKDMBTIWEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2S2/c1-30(2,3)33-12-14-36-18-23-26(25-8-6-13-37-25)27-22-16-21(20-7-5-10-31-17-20)24(35-4)15-19(22)9-11-32(27)28(23)29(33)34/h5-8,10,13,15-17,23,28H,9,11-12,14,18H2,1-4H3.
What are the key properties of 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one?
4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one has a molecular weight of 531.75 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one is sourced from PubChem (CID 50938851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).