(3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one

C32H38N6O3S2 — CID 142376165

About (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one

(3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one (PubChem CID 142376165) has the molecular formula C32H38N6O3S2 and a molecular weight of 618.83 g/mol. Its IUPAC name is (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one
• PubChem CID: 142376165
• Molecular Formula: C32H38N6O3S2
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.24
• IUPAC Name: (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one
• SMILES: CCn1nnc2c(C)c([C@H](c3cc(CN4C[C@@H](C)Cc5ncccc5S4(=O)=O)c(C)s3)C(C)(C)C(=O)C3C4NC43)ccc21
• InChI: InChI=1S/C32H38N6O3S2/c1-7-38-23-11-10-21(18(3)28(23)35-36-38)27(32(5,6)31(39)26-29-30(26)34-29)24-14-20(19(4)42-24)16-37-15-17(2)13-22-25(43(37,40)41)9-8-12-33-22/h8-12,14,17,26-27,29-30,34H,7,13,15-16H2,1-6H3/t17-,26?,27+,29?,30?/m0/s1
• InChIKey: UNLNUKOTUXUMFP-VBWYKXSOSA-N
• XLogP: 4.61
• TPSA: 119.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one?

The IUPAC name of (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one (CID 142376165) is (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one.

What is the SMILES notation for (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one?

The canonical SMILES for (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one is CCn1nnc2c(C)c([C@H](c3cc(CN4C[C@@H](C)Cc5ncccc5S4(=O)=O)c(C)s3)C(C)(C)C(=O)C3C4NC43)ccc21.

What is the InChIKey of (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one?

The InChIKey is UNLNUKOTUXUMFP-VBWYKXSOSA-N. The full InChI is InChI=1S/C32H38N6O3S2/c1-7-38-23-11-10-21(18(3)28(23)35-36-38)27(32(5,6)31(39)26-29-30(26)34-29)24-14-20(19(4)42-24)16-37-15-17(2)13-22-25(43(37,40)41)9-8-12-33-22/h8-12,14,17,26-27,29-30,34H,7,13,15-16H2,1-6H3/t17-,26?,27+,29?,30?/m0/s1.

What are the key properties of (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one?

(3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one has a molecular weight of 618.83 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2-azabicyclo[1.1.0]butan-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 142376165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).