7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C22H24N2O3S — CID 39968210

IUPAC7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCCOc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C22H24N2O3S/c1-2-27-17-8-5-15(6-9-17)19-4-3-12-24(19)22(26)16-7-10-20-18(14-16)23-21(25)11-13-28-20/h5-10,14,19H,2-4,11-13H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyZDKVPNOQJBBTJK-LJQANCHMSA-N
MW396.51 g/mol
LogP4.50
Rot. Bonds4

About 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 39968210) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID39968210
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCCOc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C22H24N2O3S/c1-2-27-17-8-5-15(6-9-17)19-4-3-12-24(19)22(26)16-7-10-20-18(14-16)23-21(25)11-13-28-20/h5-10,14,19H,2-4,11-13H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyZDKVPNOQJBBTJK-LJQANCHMSA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
CID 51116719
3-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 51926331
(3-bromo-4-methoxyphenyl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46421562
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 47803445
[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]urea
CID 46699396
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 51111109
2-[3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 134048762
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 41135388

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 39968210) is 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CCOc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is ZDKVPNOQJBBTJK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-27-17-8-5-15(6-9-17)19-4-3-12-24(19)22(26)16-7-10-20-18(14-16)23-21(25)11-13-28-20/h5-10,14,19H,2-4,11-13H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 39968210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).