N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C14H17NO4S2 — CID 81041008

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(NCC1CCCS1(=O)=O)c1csc(C#CCCO)c1
InChIInChI=1S/C14H17NO4S2/c16-6-2-1-4-12-8-11(10-20-12)14(17)15-9-13-5-3-7-21(13,18)19/h8,10,13,16H,2-3,5-7,9H2,(H,15,17)
InChIKeyDTRRWRBIIWJGME-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.79
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 81041008) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID81041008
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESO=C(NCC1CCCS1(=O)=O)c1csc(C#CCCO)c1
InChIInChI=1S/C14H17NO4S2/c16-6-2-1-4-12-8-11(10-20-12)14(17)15-9-13-5-3-7-21(13,18)19/h8,10,13,16H,2-3,5-7,9H2,(H,15,17)
InChIKeyDTRRWRBIIWJGME-UHFFFAOYSA-N
XLogP0.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide
CID 79690421
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 81041195
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxycyclohexyl)thiophene-3-carboxamide
CID 79696708
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
5-(4-hydroxybut-1-ynyl)-N-(4-methylcyclohexyl)thiophene-3-carboxamide
CID 79693917
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696789
5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-yl)thiophene-3-carboxamide
CID 103064444
N-(5-amino-5-oxopentyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 106240594
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 81041008) is N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is O=C(NCC1CCCS1(=O)=O)c1csc(C#CCCO)c1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is DTRRWRBIIWJGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c16-6-2-1-4-12-8-11(10-20-12)14(17)15-9-13-5-3-7-21(13,18)19/h8,10,13,16H,2-3,5-7,9H2,(H,15,17).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 81041008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).