(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine

C20H17NOS2 — CID 1485469

IUPAC(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccccc1[C@H]1CC(c2cccs2)=Nc2ccccc2S1
InChIInChI=1S/C20H17NOS2/c1-22-17-9-4-2-7-14(17)20-13-16(18-11-6-12-23-18)21-15-8-3-5-10-19(15)24-20/h2-12,20H,13H2,1H3/t20-/m1/s1
InChIKeyXMNUWSAFPSHBQQ-HXUWFJFHSA-N
MW351.50 g/mol
LogP6.11
Rot. Bonds3

About (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine

(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 1485469) has the molecular formula C20H17NOS2 and a molecular weight of 351.50 g/mol. Its IUPAC name is (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID1485469
Molecular FormulaC20H17NOS2
Molecular Weight351.50 g/mol
Exact Mass351.08
IUPAC Name(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccccc1[C@H]1CC(c2cccs2)=Nc2ccccc2S1
InChIInChI=1S/C20H17NOS2/c1-22-17-9-4-2-7-14(17)20-13-16(18-11-6-12-23-18)21-15-8-3-5-10-19(15)24-20/h2-12,20H,13H2,1H3/t20-/m1/s1
InChIKeyXMNUWSAFPSHBQQ-HXUWFJFHSA-N
XLogP6.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(difluoromethoxy)phenyl]-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
CID 1233651
2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 5054806
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
(3S)-2-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7290384
6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
CID 135594923
3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 177454275
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728657
2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 58494578
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (CID 1485469) is (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is COc1ccccc1[C@H]1CC(c2cccs2)=Nc2ccccc2S1.
What is the InChIKey of (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is XMNUWSAFPSHBQQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17NOS2/c1-22-17-9-4-2-7-14(17)20-13-16(18-11-6-12-23-18)21-15-8-3-5-10-19(15)24-20/h2-12,20H,13H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 351.50 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 1485469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).