(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone

C20H19NO2S — CID 10268711

IUPAC(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone
SMILESCOc1ccc(C(=O)c2c(N)sc3c2CCCC3)c2ccccc12
InChIInChI=1S/C20H19NO2S/c1-23-16-11-10-14(12-6-2-3-7-13(12)16)19(22)18-15-8-4-5-9-17(15)24-20(18)21/h2-3,6-7,10-11H,4-5,8-9,21H2,1H3
InChIKeyYNSPIDRBLZAUHF-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.60
Rot. Bonds3

About (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone

(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone (PubChem CID 10268711) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone
PubChem CID10268711
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone
SMILESCOc1ccc(C(=O)c2c(N)sc3c2CCCC3)c2ccccc12
InChIInChI=1S/C20H19NO2S/c1-23-16-11-10-14(12-6-2-3-7-13(12)16)19(22)18-15-8-4-5-9-17(15)24-20(18)21/h2-3,6-7,10-11H,4-5,8-9,21H2,1H3
InChIKeyYNSPIDRBLZAUHF-UHFFFAOYSA-N
XLogP4.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone (CID 10268711) is (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone is COc1ccc(C(=O)c2c(N)sc3c2CCCC3)c2ccccc12.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone?
The InChIKey is YNSPIDRBLZAUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-23-16-11-10-14(12-6-2-3-7-13(12)16)19(22)18-15-8-4-5-9-17(15)24-20(18)21/h2-3,6-7,10-11H,4-5,8-9,21H2,1H3.
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone?
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone has a molecular weight of 337.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxynaphthalen-1-yl)methanone is sourced from PubChem (CID 10268711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).