N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C29H25ClN6O2S — CID 172548972

About N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 172548972) has the molecular formula C29H25ClN6O2S and a molecular weight of 559.09 g/mol. Its IUPAC name is N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• PubChem CID: 172548972
• Molecular Formula: C29H25ClN6O2S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• SMILES: [2H]C([2H])(N)C#Cc1ccc(C#CCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1
• InChI: InChI=1S/C29H25ClN6O2S/c1-17-18(2)39-29-26(17)27(20-8-10-21(30)11-9-20)33-24(28-35-34-19(3)36(28)29)16-25(37)32-15-5-7-23-13-12-22(38-23)6-4-14-31/h8-13,24H,14-16,31H2,1-3H3,(H,32,37)/t24-/m0/s1/i14D2
• InChIKey: WRARFVOCIHACOQ-YNNNPBSASA-N
• XLogP: 4.26
• TPSA: 111.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The IUPAC name of N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 172548972) is N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

What is the SMILES notation for N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The canonical SMILES for N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is [2H]C([2H])(N)C#Cc1ccc(C#CCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1.

What is the InChIKey of N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The InChIKey is WRARFVOCIHACOQ-YNNNPBSASA-N. The full InChI is InChI=1S/C29H25ClN6O2S/c1-17-18(2)39-29-26(17)27(20-8-10-21(30)11-9-20)33-24(28-35-34-19(3)36(28)29)16-25(37)32-15-5-7-23-13-12-22(38-23)6-4-14-31/h8-13,24H,14-16,31H2,1-3H3,(H,32,37)/t24-/m0/s1/i14D2.

What are the key properties of N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 559.09 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(3-amino-3,3-dideuterioprop-1-ynyl)furan-2-yl]prop-2-ynyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 172548972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).