(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone

C16H21NO2S2 — CID 107458060

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCC1(C)CCN(C(=O)c2ccc(C#CCCO)s2)CCS1
InChIInChI=1S/C16H21NO2S2/c1-16(2)8-9-17(10-12-20-16)15(19)14-7-6-13(21-14)5-3-4-11-18/h6-7,18H,4,8-12H2,1-2H3
InChIKeyNPQRJMBCMBMLRX-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.84
Rot. Bonds2

About (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (PubChem CID 107458060) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
PubChem CID107458060
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCC1(C)CCN(C(=O)c2ccc(C#CCCO)s2)CCS1
InChIInChI=1S/C16H21NO2S2/c1-16(2)8-9-17(10-12-20-16)15(19)14-7-6-13(21-14)5-3-4-11-18/h6-7,18H,4,8-12H2,1-2H3
InChIKeyNPQRJMBCMBMLRX-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (CID 107458060) is (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is CC1(C)CCN(C(=O)c2ccc(C#CCCO)s2)CCS1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is NPQRJMBCMBMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-16(2)8-9-17(10-12-20-16)15(19)14-7-6-13(21-14)5-3-4-11-18/h6-7,18H,4,8-12H2,1-2H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 323.48 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 107458060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).