2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C20H26N2O3S — CID 60510407

IUPAC2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESC#CCN(CC(=O)N(CC)C1CCS(=O)(=O)C1)C1CCc2ccccc21
InChIInChI=1S/C20H26N2O3S/c1-3-12-21(19-10-9-16-7-5-6-8-18(16)19)14-20(23)22(4-2)17-11-13-26(24,25)15-17/h1,5-8,17,19H,4,9-15H2,2H3
InChIKeyYYFVRKHIDUOSAA-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.64
Rot. Bonds6

About 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 60510407) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID60510407
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESC#CCN(CC(=O)N(CC)C1CCS(=O)(=O)C1)C1CCc2ccccc21
InChIInChI=1S/C20H26N2O3S/c1-3-12-21(19-10-9-16-7-5-6-8-18(16)19)14-20(23)22(4-2)17-11-13-26(24,25)15-17/h1,5-8,17,19H,4,9-15H2,2H3
InChIKeyYYFVRKHIDUOSAA-UHFFFAOYSA-N
XLogP1.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60514088
N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide
CID 94588890
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059735
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 47056938
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-(cyclohexylmethyl)-2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]acetamide
CID 55841446
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
2-(2,3-dihydro-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 110753788

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 60510407) is 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is C#CCN(CC(=O)N(CC)C1CCS(=O)(=O)C1)C1CCc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is YYFVRKHIDUOSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-3-12-21(19-10-9-16-7-5-6-8-18(16)19)14-20(23)22(4-2)17-11-13-26(24,25)15-17/h1,5-8,17,19H,4,9-15H2,2H3.
What are the key properties of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 374.51 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 60510407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).