N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide

C14H18ClNO2S — CID 47082557

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
SMILESCCC(OC)C(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClNO2S/c1-3-12(18-2)14(17)16-11-6-7-19-13-5-4-9(15)8-10(11)13/h4-5,8,11-12H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyXZEKXKQSPGOTSC-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.42
Rot. Bonds4

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide (PubChem CID 47082557) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
PubChem CID47082557
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
SMILESCCC(OC)C(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClNO2S/c1-3-12(18-2)14(17)16-11-6-7-19-13-5-4-9(15)8-10(11)13/h4-5,8,11-12H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyXZEKXKQSPGOTSC-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide;hydrochloride
CID 120587543
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide
CID 103154733
2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
CID 43699787
2-(butan-2-ylamino)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 60853386
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
1-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-ethylpentan-2-ol
CID 103783037
3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119696424
3-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2,2-dimethylpropanamide
CID 99821535
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
2-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide
CID 119275002
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide (CID 47082557) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide is CCC(OC)C(=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide?
The InChIKey is XZEKXKQSPGOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-3-12(18-2)14(17)16-11-6-7-19-13-5-4-9(15)8-10(11)13/h4-5,8,11-12H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide has a molecular weight of 299.82 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide is sourced from PubChem (CID 47082557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).