[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C24H29ClN2O4S — CID 70453361

IUPAC[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCCN(CC)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21
InChIInChI=1S/C24H29ClN2O4S/c1-5-26(6-2)13-14-27-20-12-9-18(25)15-21(20)32-23(22(24(27)29)31-16(3)28)17-7-10-19(30-4)11-8-17/h7-12,15,22-23H,5-6,13-14H2,1-4H3/t22-,23+/m1/s1
InChIKeyTYLZCCFVRQZFJF-PKTZIBPZSA-N
MW477.03 g/mol
LogP4.80
Rot. Bonds8

About [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 70453361) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID70453361
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCCN(CC)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21
InChIInChI=1S/C24H29ClN2O4S/c1-5-26(6-2)13-14-27-20-12-9-18(25)15-21(20)32-23(22(24(27)29)31-16(3)28)17-7-10-19(30-4)11-8-17/h7-12,15,22-23H,5-6,13-14H2,1-4H3/t22-,23+/m1/s1
InChIKeyTYLZCCFVRQZFJF-PKTZIBPZSA-N
XLogP4.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 70453361) is [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is CCN(CC)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21.
What is the InChIKey of [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is TYLZCCFVRQZFJF-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H29ClN2O4S/c1-5-26(6-2)13-14-27-20-12-9-18(25)15-21(20)32-23(22(24(27)29)31-16(3)28)17-7-10-19(30-4)11-8-17/h7-12,15,22-23H,5-6,13-14H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 477.03 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 70453361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).