benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine

C22H19F2NOS2 — CID 143748301

IUPACbenzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine
SMILESCOc1cccc2cc(NCc3ccc(F)c(F)c3)sc12.Sc1ccccc1
InChIInChI=1S/C16H13F2NOS.C6H6S/c1-20-14-4-2-3-11-8-15(21-16(11)14)19-9-10-5-6-12(17)13(18)7-10;7-6-4-2-1-3-5-6/h2-8,19H,9H2,1H3;1-5,7H
InChIKeyXKHLIYXTGGWKPL-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.78
Rot. Bonds4

About benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine

benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine (PubChem CID 143748301) has the molecular formula C22H19F2NOS2 and a molecular weight of 415.53 g/mol. Its IUPAC name is benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine.

Molecular Properties

Compound Namebenzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine
PubChem CID143748301
Molecular FormulaC22H19F2NOS2
Molecular Weight415.53 g/mol
Exact Mass415.09
IUPAC Namebenzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine
SMILESCOc1cccc2cc(NCc3ccc(F)c(F)c3)sc12.Sc1ccccc1
InChIInChI=1S/C16H13F2NOS.C6H6S/c1-20-14-4-2-3-11-8-15(21-16(11)14)19-9-10-5-6-12(17)13(18)7-10;7-6-4-2-1-3-5-6/h2-8,19H,9H2,1H3;1-5,7H
InChIKeyXKHLIYXTGGWKPL-UHFFFAOYSA-N
XLogP6.78
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine?
The IUPAC name of benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine (CID 143748301) is benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine.
What is the SMILES notation for benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine?
The canonical SMILES for benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine is COc1cccc2cc(NCc3ccc(F)c(F)c3)sc12.Sc1ccccc1.
What is the InChIKey of benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine?
The InChIKey is XKHLIYXTGGWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NOS.C6H6S/c1-20-14-4-2-3-11-8-15(21-16(11)14)19-9-10-5-6-12(17)13(18)7-10;7-6-4-2-1-3-5-6/h2-8,19H,9H2,1H3;1-5,7H.
What are the key properties of benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine?
benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine has a molecular weight of 415.53 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;N-[(3,4-difluorophenyl)methyl]-7-methoxy-1-benzothiophen-2-amine is sourced from PubChem (CID 143748301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).