(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

C20H15NOS2 — CID 11645992

IUPAC(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESc1csc([C@@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)c1
InChIInChI=1S/C20H15NOS2/c1-3-8-16-13(6-1)19-14(12-22-16)20(18-10-5-11-23-18)24-17-9-4-2-7-15(17)21-19/h1-11,14,20H,12H2/t14-,20-/m1/s1
InChIKeyPZHGWOUGTLZDPW-JLTOFOAXSA-N
MW349.48 g/mol
LogP5.72
Rot. Bonds1

About (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (PubChem CID 11645992) has the molecular formula C20H15NOS2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
PubChem CID11645992
Molecular FormulaC20H15NOS2
Molecular Weight349.48 g/mol
Exact Mass349.06
IUPAC Name(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESc1csc([C@@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)c1
InChIInChI=1S/C20H15NOS2/c1-3-8-16-13(6-1)19-14(12-22-16)20(18-10-5-11-23-18)24-17-9-4-2-7-15(17)21-19/h1-11,14,20H,12H2/t14-,20-/m1/s1
InChIKeyPZHGWOUGTLZDPW-JLTOFOAXSA-N
XLogP5.72
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 2728655
(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 6976380
(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 7201177
(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 1216308
6-fluoro-3-(2-fluoro-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepin-7-yl)chromen-4-one
CID 44722828
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 616851
(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 1211980
(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 7201232
(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 6975712
(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 7201218
3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one
CID 3715200
2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine
CID 174456497

Frequently Asked Questions

What is the IUPAC name of (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (CID 11645992) is (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is c1csc([C@@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)c1.
What is the InChIKey of (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is PZHGWOUGTLZDPW-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H15NOS2/c1-3-8-16-13(6-1)19-14(12-22-16)20(18-10-5-11-23-18)24-17-9-4-2-7-15(17)21-19/h1-11,14,20H,12H2/t14-,20-/m1/s1.
What are the key properties of (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 349.48 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 11645992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).