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

C14H17NO4S2 — CID 81041195

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(NCC1CCCS1(=O)=O)c1sccc1C#CCCO
InChIInChI=1S/C14H17NO4S2/c16-7-2-1-4-11-6-8-20-13(11)14(17)15-10-12-5-3-9-21(12,18)19/h6,8,12,16H,2-3,5,7,9-10H2,(H,15,17)
InChIKeyGINLVSDWPBPINX-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.79
Rot. Bonds4

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

N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 81041195) 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]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID81041195
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESO=C(NCC1CCCS1(=O)=O)c1sccc1C#CCCO
InChIInChI=1S/C14H17NO4S2/c16-7-2-1-4-11-6-8-20-13(11)14(17)15-10-12-5-3-9-21(12,18)19/h6,8,12,16H,2-3,5,7,9-10H2,(H,15,17)
InChIKeyGINLVSDWPBPINX-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-[(1,1-dioxothiolan-2-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 81041008
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79360345
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 55238972
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79870685
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
3-(4-hydroxybut-1-ynyl)-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 63797263
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
3-(4-hydroxybut-1-ynyl)-N-(3-methylcyclopentyl)thiophene-2-carboxamide
CID 114550678
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796452

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 81041195) is N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is O=C(NCC1CCCS1(=O)=O)c1sccc1C#CCCO.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is GINLVSDWPBPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c16-7-2-1-4-11-6-8-20-13(11)14(17)15-10-12-5-3-9-21(12,18)19/h6,8,12,16H,2-3,5,7,9-10H2,(H,15,17).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-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]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 81041195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).