N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide

C17H22N4O2S — CID 75370011

IUPACN-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide
SMILESCCCCn1nccc1NC(=O)CN1C(=O)CCCc2sccc21
InChIInChI=1S/C17H22N4O2S/c1-2-3-10-21-15(7-9-18-21)19-16(22)12-20-13-8-11-24-14(13)5-4-6-17(20)23/h7-9,11H,2-6,10,12H2,1H3,(H,19,22)
InChIKeyIRDQZNVCCBWQNJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.05
Rot. Bonds6

About N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide

N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide (PubChem CID 75370011) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide
PubChem CID75370011
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide
SMILESCCCCn1nccc1NC(=O)CN1C(=O)CCCc2sccc21
InChIInChI=1S/C17H22N4O2S/c1-2-3-10-21-15(7-9-18-21)19-16(22)12-20-13-8-11-24-14(13)5-4-6-17(20)23/h7-9,11H,2-6,10,12H2,1H3,(H,19,22)
InChIKeyIRDQZNVCCBWQNJ-UHFFFAOYSA-N
XLogP3.05
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide?
The IUPAC name of N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide (CID 75370011) is N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide.
What is the SMILES notation for N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide?
The canonical SMILES for N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide is CCCCn1nccc1NC(=O)CN1C(=O)CCCc2sccc21.
What is the InChIKey of N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide?
The InChIKey is IRDQZNVCCBWQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-3-10-21-15(7-9-18-21)19-16(22)12-20-13-8-11-24-14(13)5-4-6-17(20)23/h7-9,11H,2-6,10,12H2,1H3,(H,19,22).
What are the key properties of N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide?
N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide has a molecular weight of 346.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylpyrazol-3-yl)-2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetamide is sourced from PubChem (CID 75370011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).