methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate

C16H23NO3S — CID 66849548

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1NC(C)CCO
InChIInChI=1S/C16H23NO3S/c1-11(7-9-18)17-13-10-12(6-8-16(2,3)4)21-14(13)15(19)20-5/h10-11,17-18H,7,9H2,1-5H3
InChIKeyOZFRTWDHVRZTQT-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.12
Rot. Bonds5

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate (PubChem CID 66849548) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate
PubChem CID66849548
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1NC(C)CCO
InChIInChI=1S/C16H23NO3S/c1-11(7-9-18)17-13-10-12(6-8-16(2,3)4)21-14(13)15(19)20-5/h10-11,17-18H,7,9H2,1-5H3
InChIKeyOZFRTWDHVRZTQT-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate (CID 66849548) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1NC(C)CCO.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate?
The InChIKey is OZFRTWDHVRZTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(7-9-18)17-13-10-12(6-8-16(2,3)4)21-14(13)15(19)20-5/h10-11,17-18H,7,9H2,1-5H3.
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-(4-hydroxybutan-2-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 66849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).