N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide

C22H27NO3S — CID 132658177

IUPACN-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide
SMILESCOc1ccc2c(c1)C(NC(=O)c1ccccc1SC(C)C)CC(C)(C)O2
InChIInChI=1S/C22H27NO3S/c1-14(2)27-20-9-7-6-8-16(20)21(24)23-18-13-22(3,4)26-19-11-10-15(25-5)12-17(18)19/h6-12,14,18H,13H2,1-5H3,(H,23,24)
InChIKeyCRICZDYIRSAGAN-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.23
Rot. Bonds5

About N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide

N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide (PubChem CID 132658177) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide
PubChem CID132658177
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC NameN-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide
SMILESCOc1ccc2c(c1)C(NC(=O)c1ccccc1SC(C)C)CC(C)(C)O2
InChIInChI=1S/C22H27NO3S/c1-14(2)27-20-9-7-6-8-16(20)21(24)23-18-13-22(3,4)26-19-11-10-15(25-5)12-17(18)19/h6-12,14,18H,13H2,1-5H3,(H,23,24)
InChIKeyCRICZDYIRSAGAN-UHFFFAOYSA-N
XLogP5.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methylsulfanylbenzamide
CID 132653943
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylpropanamide
CID 95875389
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1,3-dihydro-2-benzofuran-4-carboxamide
CID 157017063
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944
2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655804
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylpropanamide
CID 100670635
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746497
3-fluoro-4-methoxy-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100614396
3-chloro-4-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209935
5-ethyl-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,3-oxazole-4-carboxamide
CID 125167898
2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132662640

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide (CID 132658177) is N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide is COc1ccc2c(c1)C(NC(=O)c1ccccc1SC(C)C)CC(C)(C)O2.
What is the InChIKey of N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide?
The InChIKey is CRICZDYIRSAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-14(2)27-20-9-7-6-8-16(20)21(24)23-18-13-22(3,4)26-19-11-10-15(25-5)12-17(18)19/h6-12,14,18H,13H2,1-5H3,(H,23,24).
What are the key properties of N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide?
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide has a molecular weight of 385.53 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 132658177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).