2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole

C30H29N5OS2 — CID 67384149

IUPAC2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
SMILESC[C@@H]1CN[C@H](c2nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8C[C@H](C)CN8)oc7c6)cc5s4)cc3[nH]2)C1
InChIInChI=1S/C30H29N5OS2/c1-15-7-22(31-13-15)29-33-19-5-3-17(9-21(19)34-29)25-11-27-28(37-25)12-26(38-27)18-4-6-20-24(10-18)36-30(35-20)23-8-16(2)14-32-23/h3-6,9-12,15-16,22-23,31-32H,7-8,13-14H2,1-2H3,(H,33,34)/t15-,16-,22-,23-/m0/s1
InChIKeyZAZAJLVEVNCEGU-ZMMDUFCOSA-N
MW539.73 g/mol
LogP7.66
Rot. Bonds4

About 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole

2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole (PubChem CID 67384149) has the molecular formula C30H29N5OS2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
PubChem CID67384149
Molecular FormulaC30H29N5OS2
Molecular Weight539.73 g/mol
Exact Mass539.18
IUPAC Name2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
SMILESC[C@@H]1CN[C@H](c2nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8C[C@H](C)CN8)oc7c6)cc5s4)cc3[nH]2)C1
InChIInChI=1S/C30H29N5OS2/c1-15-7-22(31-13-15)29-33-19-5-3-17(9-21(19)34-29)25-11-27-28(37-25)12-26(38-27)18-4-6-20-24(10-18)36-30(35-20)23-8-16(2)14-32-23/h3-6,9-12,15-16,22-23,31-32H,7-8,13-14H2,1-2H3,(H,33,34)/t15-,16-,22-,23-/m0/s1
InChIKeyZAZAJLVEVNCEGU-ZMMDUFCOSA-N
XLogP7.66
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole (CID 67384149) is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole is C[C@@H]1CN[C@H](c2nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8C[C@H](C)CN8)oc7c6)cc5s4)cc3[nH]2)C1.
What is the InChIKey of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
The InChIKey is ZAZAJLVEVNCEGU-ZMMDUFCOSA-N. The full InChI is InChI=1S/C30H29N5OS2/c1-15-7-22(31-13-15)29-33-19-5-3-17(9-21(19)34-29)25-11-27-28(37-25)12-26(38-27)18-4-6-20-24(10-18)36-30(35-20)23-8-16(2)14-32-23/h3-6,9-12,15-16,22-23,31-32H,7-8,13-14H2,1-2H3,(H,33,34)/t15-,16-,22-,23-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole?
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole has a molecular weight of 539.73 g/mol, XLogP of 7.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 67384149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).