N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide

C16H15F3N4OS — CID 146152628

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cc3sccc3n2CC(F)(F)F)N=N1
InChIInChI=1S/C16H15F3N4OS/c1-2-3-5-15(21-22-15)6-7-20-14(24)12-9-13-11(4-8-25-13)23(12)10-16(17,18)19/h1,4,8-9H,3,5-7,10H2,(H,20,24)
InChIKeyIDKSPCOOOZANQZ-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.96
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 146152628) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID146152628
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cc3sccc3n2CC(F)(F)F)N=N1
InChIInChI=1S/C16H15F3N4OS/c1-2-3-5-15(21-22-15)6-7-20-14(24)12-9-13-11(4-8-25-13)23(12)10-16(17,18)19/h1,4,8-9H,3,5-7,10H2,(H,20,24)
InChIKeyIDKSPCOOOZANQZ-UHFFFAOYSA-N
XLogP3.96
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
CID 167812615
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
4-benzyl-N-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxamide
CID 89336756
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 166416492
4-ethyl-N-(2-hydroxypropyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 75770167
4-methyl-N-[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 6487946
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-phenylethyl)pyrazole-3-carboxamide
CID 166416703
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46038838
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide
CID 166416559

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 146152628) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide is C#CCCC1(CCNC(=O)c2cc3sccc3n2CC(F)(F)F)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is IDKSPCOOOZANQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c1-2-3-5-15(21-22-15)6-7-20-14(24)12-9-13-11(4-8-25-13)23(12)10-16(17,18)19/h1,4,8-9H,3,5-7,10H2,(H,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 368.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146152628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).