ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate

C32H35F3N4O5S — CID 135124013

IUPACethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)c1)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C32H35F3N4O5S/c1-6-44-30(40)16-26(23-13-27-31(28(14-23)43-5)38(4)37-36-27)21-8-7-20(3)24(12-21)18-39-17-19(2)11-22-9-10-25(32(33,34)35)15-29(22)45(39,41)42/h7-10,12-15,19,26H,6,11,16-18H2,1-5H3/t19-,26?/m0/s1
InChIKeyAPHKYYXNNFMJHJ-SXMXNQBWSA-N
MW644.72 g/mol
LogP5.77
Rot. Bonds8

About ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate

ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (PubChem CID 135124013) has the molecular formula C32H35F3N4O5S and a molecular weight of 644.72 g/mol. Its IUPAC name is ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
PubChem CID135124013
Molecular FormulaC32H35F3N4O5S
Molecular Weight644.72 g/mol
Exact Mass644.23
IUPAC Nameethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)c1)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C32H35F3N4O5S/c1-6-44-30(40)16-26(23-13-27-31(28(14-23)43-5)38(4)37-36-27)21-8-7-20(3)24(12-21)18-39-17-19(2)11-22-9-10-25(32(33,34)35)15-29(22)45(39,41)42/h7-10,12-15,19,26H,6,11,16-18H2,1-5H3/t19-,26?/m0/s1
InChIKeyAPHKYYXNNFMJHJ-SXMXNQBWSA-N
XLogP5.77
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate (CID 135124013) is ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)c1)c1cc(OC)c2c(c1)nnn2C.
What is the InChIKey of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
The InChIKey is APHKYYXNNFMJHJ-SXMXNQBWSA-N. The full InChI is InChI=1S/C32H35F3N4O5S/c1-6-44-30(40)16-26(23-13-27-31(28(14-23)43-5)38(4)37-36-27)21-8-7-20(3)24(12-21)18-39-17-19(2)11-22-9-10-25(32(33,34)35)15-29(22)45(39,41)42/h7-10,12-15,19,26H,6,11,16-18H2,1-5H3/t19-,26?/m0/s1.
What are the key properties of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate?
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate has a molecular weight of 644.72 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 135124013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).