formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine

C21H29NO3S — CID 145031682

IUPACformic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(-c2sc3c(c2C)CC(C)(C)CC3)c1.O=CO
InChIInChI=1S/C20H27NOS.CH2O2/c1-13-16-11-20(2,3)9-8-18(16)23-19(13)15-10-14(12-21-4)6-7-17(15)22-5;2-1-3/h6-7,10,21H,8-9,11-12H2,1-5H3;1H,(H,2,3)
InChIKeySBHOOVHBRSTLFJ-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.67
Rot. Bonds4

About formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine

formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine (PubChem CID 145031682) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Nameformic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine
PubChem CID145031682
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Nameformic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(-c2sc3c(c2C)CC(C)(C)CC3)c1.O=CO
InChIInChI=1S/C20H27NOS.CH2O2/c1-13-16-11-20(2,3)9-8-18(16)23-19(13)15-10-14(12-21-4)6-7-17(15)22-5;2-1-3/h6-7,10,21H,8-9,11-12H2,1-5H3;1H,(H,2,3)
InChIKeySBHOOVHBRSTLFJ-UHFFFAOYSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(hydrazinylmethyl)-2-methoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403498
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399202
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
2-[2-fluoro-4-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403353
bicyclo[4.2.0]octa-1,3,5-triene;1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 174695660
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399348
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239704
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine?
The IUPAC name of formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine (CID 145031682) is formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine is CNCc1ccc(OC)c(-c2sc3c(c2C)CC(C)(C)CC3)c1.O=CO.
What is the InChIKey of formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine?
The InChIKey is SBHOOVHBRSTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS.CH2O2/c1-13-16-11-20(2,3)9-8-18(16)23-19(13)15-10-14(12-21-4)6-7-17(15)22-5;2-1-3/h6-7,10,21H,8-9,11-12H2,1-5H3;1H,(H,2,3).
What are the key properties of formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine?
formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine has a molecular weight of 375.53 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 145031682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).