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

C21H25NO3S — CID 132655809

IUPACN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC2CC(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C21H25NO3S/c1-21(2)12-18(17-6-4-5-7-19(17)25-21)22-20(23)14-26-13-15-8-10-16(24-3)11-9-15/h4-11,18H,12-14H2,1-3H3,(H,22,23)
InChIKeyXKKVRVJUVJKMEN-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.35
Rot. Bonds6

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

N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (PubChem CID 132655809) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
PubChem CID132655809
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC2CC(C)(C)Oc3ccccc32)cc1
InChIInChI=1S/C21H25NO3S/c1-21(2)12-18(17-6-4-5-7-19(17)25-21)22-20(23)14-26-13-15-8-10-16(24-3)11-9-15/h4-11,18H,12-14H2,1-3H3,(H,22,23)
InChIKeyXKKVRVJUVJKMEN-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 133160023
2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132662640
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944
2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
2-(4-bromophenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132659156
2-(4-tert-butylphenoxy)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655030
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30220856
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897087
2-[[[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110047400
2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701277
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylsulfanylpropanamide
CID 132652300

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (CID 132655809) is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)NC2CC(C)(C)Oc3ccccc32)cc1.
What is the InChIKey of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The InChIKey is XKKVRVJUVJKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(2)12-18(17-6-4-5-7-19(17)25-21)22-20(23)14-26-13-15-8-10-16(24-3)11-9-15/h4-11,18H,12-14H2,1-3H3,(H,22,23).
What are the key properties of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide has a molecular weight of 371.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 132655809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).