2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid

C27H25N3O3S — CID 178079860

IUPAC2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cncc3sccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N3O3S/c31-25(32)15-21-18-29(27(33)23-16-28-17-24-22(23)11-14-34-24)12-13-30(21)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,14,16-17,21,26H,12-13,15,18H2,(H,31,32)
InChIKeyPMSILMSKCSLVCB-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.69
Rot. Bonds6

About 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid

2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid (PubChem CID 178079860) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid
PubChem CID178079860
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cncc3sccc23)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N3O3S/c31-25(32)15-21-18-29(27(33)23-16-28-17-24-22(23)11-14-34-24)12-13-30(21)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,14,16-17,21,26H,12-13,15,18H2,(H,31,32)
InChIKeyPMSILMSKCSLVCB-UHFFFAOYSA-N
XLogP4.69
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid (CID 178079860) is 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cncc3sccc23)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid?
The InChIKey is PMSILMSKCSLVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c31-25(32)15-21-18-29(27(33)23-16-28-17-24-22(23)11-14-34-24)12-13-30(21)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,14,16-17,21,26H,12-13,15,18H2,(H,31,32).
What are the key properties of 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid?
2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid has a molecular weight of 471.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzhydryl-4-(thieno[2,3-c]pyridine-4-carbonyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 178079860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).