4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide

C16H15N3O2S — CID 90553410

IUPAC4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H15N3O2S/c17-15(20)13-7-5-12(6-8-13)3-1-9-18-16(21)19-11-14-4-2-10-22-14/h2,4-8,10H,9,11H2,(H2,17,20)(H2,18,19,21)
InChIKeyPIMUTHIULKCXKJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.70
Rot. Bonds4

About 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide

4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide (PubChem CID 90553410) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
PubChem CID90553410
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H15N3O2S/c17-15(20)13-7-5-12(6-8-13)3-1-9-18-16(21)19-11-14-4-2-10-22-14/h2,4-8,10H,9,11H2,(H2,17,20)(H2,18,19,21)
InChIKeyPIMUTHIULKCXKJ-UHFFFAOYSA-N
XLogP1.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]benzamide
CID 47113148
4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553418
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553386
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821661
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923

Frequently Asked Questions

What is the IUPAC name of 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide (CID 90553410) is 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)NCc2cccs2)cc1.
What is the InChIKey of 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide?
The InChIKey is PIMUTHIULKCXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-15(20)13-7-5-12(6-8-13)3-1-9-18-16(21)19-11-14-4-2-10-22-14/h2,4-8,10H,9,11H2,(H2,17,20)(H2,18,19,21).
What are the key properties of 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide?
4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide has a molecular weight of 313.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide is sourced from PubChem (CID 90553410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).