N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C23H28N4O2S — CID 22517174

IUPACN-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCCCN(CCNC(=O)c1nn(C)c2c1CSc1ccccc1-2)Cc1ccco1
InChIInChI=1S/C23H28N4O2S/c1-3-4-12-27(15-17-8-7-14-29-17)13-11-24-23(28)21-19-16-30-20-10-6-5-9-18(20)22(19)26(2)25-21/h5-10,14H,3-4,11-13,15-16H2,1-2H3,(H,24,28)
InChIKeyCZADVMVYMABWEY-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.32
Rot. Bonds9

About N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517174) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517174
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCCCN(CCNC(=O)c1nn(C)c2c1CSc1ccccc1-2)Cc1ccco1
InChIInChI=1S/C23H28N4O2S/c1-3-4-12-27(15-17-8-7-14-29-17)13-11-24-23(28)21-19-16-30-20-10-6-5-9-18(20)22(19)26(2)25-21/h5-10,14H,3-4,11-13,15-16H2,1-2H3,(H,24,28)
InChIKeyCZADVMVYMABWEY-UHFFFAOYSA-N
XLogP4.32
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517174) is N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CCCCN(CCNC(=O)c1nn(C)c2c1CSc1ccccc1-2)Cc1ccco1.
What is the InChIKey of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is CZADVMVYMABWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-3-4-12-27(15-17-8-7-14-29-17)13-11-24-23(28)21-19-16-30-20-10-6-5-9-18(20)22(19)26(2)25-21/h5-10,14H,3-4,11-13,15-16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).