1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide

C23H18FN3O2S2 — CID 2449699

IUPAC1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(Cc3ccco3)Cc3cccs3)cc12
InChIInChI=1S/C23H18FN3O2S2/c1-15-20-12-21(31-23(20)27(25-15)17-8-6-16(24)7-9-17)22(28)26(13-18-4-2-10-29-18)14-19-5-3-11-30-19/h2-12H,13-14H2,1H3
InChIKeyXBXXLQXRDZONKB-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.03
Rot. Bonds6

About 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide

1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2449699) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2449699
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC Name1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(Cc3ccco3)Cc3cccs3)cc12
InChIInChI=1S/C23H18FN3O2S2/c1-15-20-12-21(31-23(20)27(25-15)17-8-6-16(24)7-9-17)22(28)26(13-18-4-2-10-29-18)14-19-5-3-11-30-19/h2-12H,13-14H2,1H3
InChIKeyXBXXLQXRDZONKB-UHFFFAOYSA-N
XLogP6.03
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 2449699) is 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N(Cc3ccco3)Cc3cccs3)cc12.
What is the InChIKey of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is XBXXLQXRDZONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c1-15-20-12-21(31-23(20)27(25-15)17-8-6-16(24)7-9-17)22(28)26(13-18-4-2-10-29-18)14-19-5-3-11-30-19/h2-12H,13-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide?
1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2449699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).