N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C17H18N2O2S — CID 99713364

IUPACN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC1(C)C[C@H](NC(=O)c2ccc[nH]c2=S)c2ccccc2O1
InChIInChI=1S/C17H18N2O2S/c1-17(2)10-13(11-6-3-4-8-14(11)21-17)19-15(20)12-7-5-9-18-16(12)22/h3-9,13H,10H2,1-2H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyYJOLACGGZIBEBK-ZDUSSCGKSA-N
MW314.41 g/mol
LogP3.78
Rot. Bonds2

About N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 99713364) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID99713364
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC1(C)C[C@H](NC(=O)c2ccc[nH]c2=S)c2ccccc2O1
InChIInChI=1S/C17H18N2O2S/c1-17(2)10-13(11-6-3-4-8-14(11)21-17)19-15(20)12-7-5-9-18-16(12)22/h3-9,13H,10H2,1-2H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyYJOLACGGZIBEBK-ZDUSSCGKSA-N
XLogP3.78
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.78
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

5-bromo-2-chloro-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133164751
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CID 9397114
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2,2-dimethylpropanamide
CID 56922214
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-iodobenzamide
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(2R)-2-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 119331766
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 119331752
1-[2-(dimethylamino)ethyl]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)pyrazole-3-carboxamide
CID 138004822
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(methanesulfonamido)benzamide
CID 41368497
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 132658756
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylsulfanylbenzamide
CID 132653943
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 132672578
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 99713364) is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CC1(C)C[C@H](NC(=O)c2ccc[nH]c2=S)c2ccccc2O1.
What is the InChIKey of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is YJOLACGGZIBEBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-17(2)10-13(11-6-3-4-8-14(11)21-17)19-15(20)12-7-5-9-18-16(12)22/h3-9,13H,10H2,1-2H3,(H,18,22)(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99713364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).