6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

C31H29ClF3N9O5S2 — CID 171731050

About 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (PubChem CID 171731050) has the molecular formula C31H29ClF3N9O5S2 and a molecular weight of 764.21 g/mol. Its IUPAC name is 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
• PubChem CID: 171731050
• Molecular Formula: C31H29ClF3N9O5S2
• Molecular Weight: 764.21 g/mol
• Exact Mass: 763.14
• IUPAC Name: 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
• SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sc(Cl)cc43)n12
• InChI: InChI=1S/C31H29ClF3N9O5S2/c1-3-17-13-43(30(46)39-15-31(33,34)35)14-19(17)21-11-37-24-12-38-27-20(44(21)24)7-9-42(27)16-49-26-18-10-22(32)50-29(18)51(47,48)41(2)25(26)28(45)40-23-6-4-5-8-36-23/h4-12,17,19H,3,13-16H2,1-2H3,(H,39,46)(H,36,40,45)/t17-,19+/m1/s1
• InChIKey: YNPSNCRSUHKDJM-MJGOQNOKSA-N
• XLogP: 5.11
• TPSA: 156.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.21
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?

The IUPAC name of 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (CID 171731050) is 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.

What is the SMILES notation for 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?

The canonical SMILES for 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sc(Cl)cc43)n12.

What is the InChIKey of 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?

The InChIKey is YNPSNCRSUHKDJM-MJGOQNOKSA-N. The full InChI is InChI=1S/C31H29ClF3N9O5S2/c1-3-17-13-43(30(46)39-15-31(33,34)35)14-19(17)21-11-37-24-12-38-27-20(44(21)24)7-9-42(27)16-49-26-18-10-22(32)50-29(18)51(47,48)41(2)25(26)28(45)40-23-6-4-5-8-36-23/h4-12,17,19H,3,13-16H2,1-2H3,(H,39,46)(H,36,40,45)/t17-,19+/m1/s1.

What are the key properties of 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?

6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide has a molecular weight of 764.21 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is sourced from PubChem (CID 171731050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).