N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C16H16N2O2S — CID 97020935

IUPACN-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc[nH]c1=S)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H16N2O2S/c1-10(11-4-5-14-12(9-11)6-8-20-14)18-15(19)13-3-2-7-17-16(13)21/h2-5,7,9-10H,6,8H2,1H3,(H,17,21)(H,18,19)/t10-/m0/s1
InChIKeyLTTWJNVQQYVACF-JTQLQIEISA-N
MW300.38 g/mol
LogP3.17
Rot. Bonds3

About N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 97020935) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID97020935
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc[nH]c1=S)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H16N2O2S/c1-10(11-4-5-14-12(9-11)6-8-20-14)18-15(19)13-3-2-7-17-16(13)21/h2-5,7,9-10H,6,8H2,1H3,(H,17,21)(H,18,19)/t10-/m0/s1
InChIKeyLTTWJNVQQYVACF-JTQLQIEISA-N
XLogP3.17
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134057769
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18143629
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]propanamide
CID 43777118
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]acetamide
CID 43754741
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-N,N-dimethylpropanamide
CID 43778171
N-[(1S)-1-(2-bromophenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 51530681
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[2-[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]-2-oxoethyl]prop-2-enamide
CID 166411557
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 51594327
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 51592407
(E)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 22605662
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 134036096

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 97020935) is N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is C[C@H](NC(=O)c1ccc[nH]c1=S)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is LTTWJNVQQYVACF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10(11-4-5-14-12(9-11)6-8-20-14)18-15(19)13-3-2-7-17-16(13)21/h2-5,7,9-10H,6,8H2,1H3,(H,17,21)(H,18,19)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 97020935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).