(1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine

C18H16ClNS — CID 93418781

IUPAC(1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESClc1c(CN[C@H]2CCc3ccccc32)sc2ccccc12
InChIInChI=1S/C18H16ClNS/c19-18-14-7-3-4-8-16(14)21-17(18)11-20-15-10-9-12-5-1-2-6-13(12)15/h1-8,15,20H,9-11H2/t15-/m0/s1
InChIKeyNBLXAUSVGOGPQN-HNNXBMFYSA-N
MW313.85 g/mol
LogP5.33
Rot. Bonds3

About (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine

(1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 93418781) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID93418781
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name(1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESClc1c(CN[C@H]2CCc3ccccc32)sc2ccccc12
InChIInChI=1S/C18H16ClNS/c19-18-14-7-3-4-8-16(14)21-17(18)11-20-15-10-9-12-5-1-2-6-13(12)15/h1-8,15,20H,9-11H2/t15-/m0/s1
InChIKeyNBLXAUSVGOGPQN-HNNXBMFYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 93418781) is (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine is Clc1c(CN[C@H]2CCc3ccccc32)sc2ccccc12.
What is the InChIKey of (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is NBLXAUSVGOGPQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClNS/c19-18-14-7-3-4-8-16(14)21-17(18)11-20-15-10-9-12-5-1-2-6-13(12)15/h1-8,15,20H,9-11H2/t15-/m0/s1.
What are the key properties of (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
(1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 313.85 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 93418781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).