3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide

C22H24N4O4S — CID 87056267

IUPAC3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide
SMILESCOc1cc2c(cc1C(N)=O)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C22H24N4O4S/c1-22(2,3)25(4)21(28)18-15-10-30-17-9-16(29-5)14(20(23)27)8-13(17)19(15)26(24-18)12-6-7-31-11-12/h6-9,11H,10H2,1-5H3,(H2,23,27)
InChIKeyVTZLQNYCANVDRK-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.47
Rot. Bonds4

About 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide

3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide (PubChem CID 87056267) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide
PubChem CID87056267
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide
SMILESCOc1cc2c(cc1C(N)=O)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C22H24N4O4S/c1-22(2,3)25(4)21(28)18-15-10-30-17-9-16(29-5)14(20(23)27)8-13(17)19(15)26(24-18)12-6-7-31-11-12/h6-9,11H,10H2,1-5H3,(H2,23,27)
InChIKeyVTZLQNYCANVDRK-UHFFFAOYSA-N
XLogP3.47
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide?
The IUPAC name of 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide (CID 87056267) is 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide.
What is the SMILES notation for 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide?
The canonical SMILES for 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide is COc1cc2c(cc1C(N)=O)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide?
The InChIKey is VTZLQNYCANVDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-22(2,3)25(4)21(28)18-15-10-30-17-9-16(29-5)14(20(23)27)8-13(17)19(15)26(24-18)12-6-7-31-11-12/h6-9,11H,10H2,1-5H3,(H2,23,27).
What are the key properties of 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide?
3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide has a molecular weight of 440.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-7-methoxy-3-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3,8-dicarboxamide is sourced from PubChem (CID 87056267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).