2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C15H18ClN3OS — CID 58268631

IUPAC2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESClc1cc2c(s1)C1(CCN(Cc3cn[nH]c3)CC1)OCC2
InChIInChI=1S/C15H18ClN3OS/c16-13-7-12-1-6-20-15(14(12)21-13)2-4-19(5-3-15)10-11-8-17-18-9-11/h7-9H,1-6,10H2,(H,17,18)
InChIKeyVCGNKJOXTMSEFT-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.19
Rot. Bonds2

About 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268631) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID58268631
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESClc1cc2c(s1)C1(CCN(Cc3cn[nH]c3)CC1)OCC2
InChIInChI=1S/C15H18ClN3OS/c16-13-7-12-1-6-20-15(14(12)21-13)2-4-19(5-3-15)10-11-8-17-18-9-11/h7-9H,1-6,10H2,(H,17,18)
InChIKeyVCGNKJOXTMSEFT-UHFFFAOYSA-N
XLogP3.19
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 58268631) is 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Clc1cc2c(s1)C1(CCN(Cc3cn[nH]c3)CC1)OCC2.
What is the InChIKey of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VCGNKJOXTMSEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c16-13-7-12-1-6-20-15(14(12)21-13)2-4-19(5-3-15)10-11-8-17-18-9-11/h7-9H,1-6,10H2,(H,17,18).
What are the key properties of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 323.85 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).