N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

C24H21N5O2S — CID 55647325

IUPACN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C24H21N5O2S/c30-23(19-11-10-15(31-19)14-29-13-5-12-25-29)28-24-21(16-6-1-4-9-20(16)32-24)22-26-17-7-2-3-8-18(17)27-22/h2-3,5,7-8,10-13H,1,4,6,9,14H2,(H,26,27)(H,28,30)
InChIKeyITAVLSVSTBZOPY-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.26
Rot. Bonds5

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (PubChem CID 55647325) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
PubChem CID55647325
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C24H21N5O2S/c30-23(19-11-10-15(31-19)14-29-13-5-12-25-29)28-24-21(16-6-1-4-9-20(16)32-24)22-26-17-7-2-3-8-18(17)27-22/h2-3,5,7-8,10-13H,1,4,6,9,14H2,(H,26,27)(H,28,30)
InChIKeyITAVLSVSTBZOPY-UHFFFAOYSA-N
XLogP5.26
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (CID 55647325) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc(Cn2cccn2)o1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The InChIKey is ITAVLSVSTBZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c30-23(19-11-10-15(31-19)14-29-13-5-12-25-29)28-24-21(16-6-1-4-9-20(16)32-24)22-26-17-7-2-3-8-18(17)27-22/h2-3,5,7-8,10-13H,1,4,6,9,14H2,(H,26,27)(H,28,30).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 55647325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).