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

C26H28N4O3S — CID 87056353

IUPACN-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccn(C)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)29(5)25(31)23-20-14-33-22-12-21(32-6)18(16-7-9-28(4)13-16)11-19(22)24(20)30(27-23)17-8-10-34-15-17/h7-13,15H,14H2,1-6H3
InChIKeyGNKGNQACIOBGEK-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.38
Rot. Bonds4

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

N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 87056353) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID87056353
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccn(C)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)29(5)25(31)23-20-14-33-22-12-21(32-6)18(16-7-9-28(4)13-16)11-19(22)24(20)30(27-23)17-8-10-34-15-17/h7-13,15H,14H2,1-6H3
InChIKeyGNKGNQACIOBGEK-UHFFFAOYSA-N
XLogP5.38
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 87056353) is N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1ccn(C)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is GNKGNQACIOBGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-26(2,3)29(5)25(31)23-20-14-33-22-12-21(32-6)18(16-7-9-28(4)13-16)11-19(22)24(20)30(27-23)17-8-10-34-15-17/h7-13,15H,14H2,1-6H3.
What are the key properties of N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-methoxy-N-methyl-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 87056353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).