N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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

About N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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 176728109) has the molecular formula C29H25ClN6OS2 and a molecular weight of 573.15 g/mol. Its IUPAC name is N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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	176728109
Molecular Formula	C29H25ClN6OS2
Molecular Weight	573.15 g/mol
Exact Mass	572.12
IUPAC Name	N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC#Cc1ccc(C#CCN)s1)c1nnc(C)n1-2
InChI	InChI=1S/C29H25ClN6OS2/c1-17-18(2)38-29-26(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(39-23)6-4-14-31/h8-13,24H,14-16,31H2,1-3H3,(H,32,37)
InChIKey	IXGCJUUVTGKHBH-UHFFFAOYSA-N
XLogP	4.73
TPSA	98.19 Å²
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	573.15
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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 176728109) is N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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 Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCC#Cc1ccc(C#CCN)s1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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 IXGCJUUVTGKHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6OS2/c1-17-18(2)38-29-26(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(39-23)6-4-14-31/h8-13,24H,14-16,31H2,1-3H3,(H,32,37).

What are the key properties of N-[3-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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 573.15 g/mol, XLogP of 4.73, 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-aminoprop-1-ynyl)thiophen-2-yl]prop-2-ynyl]-2-[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 176728109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).