N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide

C20H18FN3O2S — CID 95761710

IUPACN-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)N[C@@H]2CCSc3c(F)cccc32)c1
InChIInChI=1S/C20H18FN3O2S/c1-2-13-5-3-6-14(11-13)23-18(25)12-22-20(26)24-17-9-10-27-19-15(17)7-4-8-16(19)21/h1,3-8,11,17H,9-10,12H2,(H,23,25)(H2,22,24,26)/t17-/m1/s1
InChIKeyQCEVUUIBWHOYCZ-QGZVFWFLSA-N
MW383.45 g/mol
LogP3.28
Rot. Bonds4

About N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide

N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide (PubChem CID 95761710) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide
PubChem CID95761710
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC NameN-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)N[C@@H]2CCSc3c(F)cccc32)c1
InChIInChI=1S/C20H18FN3O2S/c1-2-13-5-3-6-14(11-13)23-18(25)12-22-20(26)24-17-9-10-27-19-15(17)7-4-8-16(19)21/h1,3-8,11,17H,9-10,12H2,(H,23,25)(H2,22,24,26)/t17-/m1/s1
InChIKeyQCEVUUIBWHOYCZ-QGZVFWFLSA-N
XLogP3.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.28
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

2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
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N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-sulfamoylphenyl)urea
CID 27870361
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
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CID 42921932
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 129371063
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
CID 110990859
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 86927453
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide (CID 95761710) is N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide is C#Cc1cccc(NC(=O)CNC(=O)N[C@@H]2CCSc3c(F)cccc32)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide?
The InChIKey is QCEVUUIBWHOYCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-2-13-5-3-6-14(11-13)23-18(25)12-22-20(26)24-17-9-10-27-19-15(17)7-4-8-16(19)21/h1,3-8,11,17H,9-10,12H2,(H,23,25)(H2,22,24,26)/t17-/m1/s1.
What are the key properties of N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide?
N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide has a molecular weight of 383.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide is sourced from PubChem (CID 95761710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).