N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide

C23H29NO3S — CID 133160023

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
SMILESCCC1(CC)CC(NC(=O)CSCc2ccc(OC)cc2)c2ccccc2O1
InChIInChI=1S/C23H29NO3S/c1-4-23(5-2)14-20(19-8-6-7-9-21(19)27-23)24-22(25)16-28-15-17-10-12-18(26-3)13-11-17/h6-13,20H,4-5,14-16H2,1-3H3,(H,24,25)
InChIKeyVHEYJJKVSRRGCJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.13
Rot. Bonds8

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (PubChem CID 133160023) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
PubChem CID133160023
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
SMILESCCC1(CC)CC(NC(=O)CSCc2ccc(OC)cc2)c2ccccc2O1
InChIInChI=1S/C23H29NO3S/c1-4-23(5-2)14-20(19-8-6-7-9-21(19)27-23)24-22(25)16-28-15-17-10-12-18(26-3)13-11-17/h6-13,20H,4-5,14-16H2,1-3H3,(H,24,25)
InChIKeyVHEYJJKVSRRGCJ-UHFFFAOYSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 132655809
2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655804
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-naphthalen-2-yloxyacetamide
CID 133186763
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-methylphenoxy)butanamide
CID 100747953
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide
CID 100732298
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100576805
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133202557
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-3-(3,4-dimethylphenyl)propanamide
CID 133185009

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (CID 133160023) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is CCC1(CC)CC(NC(=O)CSCc2ccc(OC)cc2)c2ccccc2O1.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The InChIKey is VHEYJJKVSRRGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-4-23(5-2)14-20(19-8-6-7-9-21(19)27-23)24-22(25)16-28-15-17-10-12-18(26-3)13-11-17/h6-13,20H,4-5,14-16H2,1-3H3,(H,24,25).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide has a molecular weight of 399.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 133160023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).