3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane

C28H29N5O3S2 — CID 158796653

About 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane

3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane (PubChem CID 158796653) has the molecular formula C28H29N5O3S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane.

Molecular Properties

• Compound Name: 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane
• PubChem CID: 158796653
• Molecular Formula: C28H29N5O3S2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N3CC[C@H](N(C)C)C3)sc3nccc1c23.S
• InChI: InChI=1S/C28H27N5O3S.H2S/c1-17-15-20(36-19-7-5-4-6-8-19)9-10-21(17)33-22-11-13-29-26-23(22)24(30-28(33)35)25(37-26)27(34)32-14-12-18(16-32)31(2)3;/h4-11,13,15,18H,12,14,16H2,1-3H3,(H,30,35);1H2/t18-;/m0./s1
• InChIKey: ISYCHPIQUORQNM-FERBBOLQSA-N
• XLogP: 5.97
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane?

The IUPAC name of 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane (CID 158796653) is 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane.

What is the SMILES notation for 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane?

The canonical SMILES for 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N3CC[C@H](N(C)C)C3)sc3nccc1c23.S.

What is the InChIKey of 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane?

The InChIKey is ISYCHPIQUORQNM-FERBBOLQSA-N. The full InChI is InChI=1S/C28H27N5O3S.H2S/c1-17-15-20(36-19-7-5-4-6-8-19)9-10-21(17)33-22-11-13-29-26-23(22)24(30-28(33)35)25(37-26)27(34)32-14-12-18(16-32)31(2)3;/h4-11,13,15,18H,12,14,16H2,1-3H3,(H,30,35);1H2/t18-;/m0./s1.

What are the key properties of 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane?

3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane has a molecular weight of 547.71 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;sulfane is sourced from PubChem (CID 158796653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).