(3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C30H30ClN5O4S — CID 169261339

IUPAC(3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(Cl)c4c(nnn4C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C30H30ClN5O4S/c1-4-20-14-36(15-24-25(40-20)5-6-26(37)32-24)13-19-10-18(9-17-7-8-41-30(17)19)22(12-27(38)39)21-11-23(31)29-28(16(21)2)33-34-35(29)3/h5-11,20,22H,4,12-15H2,1-3H3,(H,32,37)(H,38,39)/t20-,22+/m1/s1
InChIKeyPDKAHZDFAYPSCK-IRLDBZIGSA-N
MW592.12 g/mol
LogP5.61
Rot. Bonds7

About (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

(3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 169261339) has the molecular formula C30H30ClN5O4S and a molecular weight of 592.12 g/mol. Its IUPAC name is (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
PubChem CID169261339
Molecular FormulaC30H30ClN5O4S
Molecular Weight592.12 g/mol
Exact Mass591.17
IUPAC Name(3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(Cl)c4c(nnn4C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C30H30ClN5O4S/c1-4-20-14-36(15-24-25(40-20)5-6-26(37)32-24)13-19-10-18(9-17-7-8-41-30(17)19)22(12-27(38)39)21-11-23(31)29-28(16(21)2)33-34-35(29)3/h5-11,20,22H,4,12-15H2,1-3H3,(H,32,37)(H,38,39)/t20-,22+/m1/s1
InChIKeyPDKAHZDFAYPSCK-IRLDBZIGSA-N
XLogP5.61
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 169261339) is (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is CC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(Cl)c4c(nnn4C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1.
What is the InChIKey of (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is PDKAHZDFAYPSCK-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H30ClN5O4S/c1-4-20-14-36(15-24-25(40-20)5-6-26(37)32-24)13-19-10-18(9-17-7-8-41-30(17)19)22(12-27(38)39)21-11-23(31)29-28(16(21)2)33-34-35(29)3/h5-11,20,22H,4,12-15H2,1-3H3,(H,32,37)(H,38,39)/t20-,22+/m1/s1.
What are the key properties of (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
(3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 592.12 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 169261339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).