(2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine

C23H17NS2 — CID 7218131

IUPAC(2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc2c(c1)N=C(c1ccc3ccccc3c1)C[C@@H](c1ccsc1)S2
InChIInChI=1S/C23H17NS2/c1-2-6-17-13-18(10-9-16(17)5-1)21-14-23(19-11-12-25-15-19)26-22-8-4-3-7-20(22)24-21/h1-13,15,23H,14H2/t23-/m0/s1
InChIKeySJOOEQYNWNIRJR-QHCPKHFHSA-N
MW371.53 g/mol
LogP7.26
Rot. Bonds2

About (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine

(2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 7218131) has the molecular formula C23H17NS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID7218131
Molecular FormulaC23H17NS2
Molecular Weight371.53 g/mol
Exact Mass371.08
IUPAC Name(2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc2c(c1)N=C(c1ccc3ccccc3c1)C[C@@H](c1ccsc1)S2
InChIInChI=1S/C23H17NS2/c1-2-6-17-13-18(10-9-16(17)5-1)21-14-23(19-11-12-25-15-19)26-22-8-4-3-7-20(22)24-21/h1-13,15,23H,14H2/t23-/m0/s1
InChIKeySJOOEQYNWNIRJR-QHCPKHFHSA-N
XLogP7.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine (CID 7218131) is (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine is c1ccc2c(c1)N=C(c1ccc3ccccc3c1)C[C@@H](c1ccsc1)S2.
What is the InChIKey of (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is SJOOEQYNWNIRJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17NS2/c1-2-6-17-13-18(10-9-16(17)5-1)21-14-23(19-11-12-25-15-19)26-22-8-4-3-7-20(22)24-21/h1-13,15,23H,14H2/t23-/m0/s1.
What are the key properties of (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine?
(2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 371.53 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-naphthalen-2-yl-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 7218131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).