N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine

C35H45ClN2S4 — CID 158683999

About N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine

N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine (PubChem CID 158683999) has the molecular formula C35H45ClN2S4 and a molecular weight of 657.48 g/mol. Its IUPAC name is N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine.

Molecular Properties

• Compound Name: N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine
• PubChem CID: 158683999
• Molecular Formula: C35H45ClN2S4
• Molecular Weight: 657.48 g/mol
• Exact Mass: 656.22
• IUPAC Name: N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine
• SMILES: C.Clc1cc2sc(CNC34CC5CC(CC(C5)C3)C4)cc2s1.c1cc2sc(CNC34CC5CC(CC(C5)C3)C4)cc2s1
• InChI: InChI=1S/C17H20ClNS2.C17H21NS2.CH4/c18-16-5-15-14(21-16)4-13(20-15)9-19-17-6-10-1-11(7-17)3-12(2-10)8-17;1-2-19-16-6-14(20-15(1)16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17;/h4-5,10-12,19H,1-3,6-9H2;1-2,6,11-13,18H,3-5,7-10H2;1H4
• InChIKey: IFMOUGQMVNGOFY-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.48
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine?

The IUPAC name of N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine (CID 158683999) is N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine.

What is the SMILES notation for N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine?

The canonical SMILES for N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine is C.Clc1cc2sc(CNC34CC5CC(CC(C5)C3)C4)cc2s1.c1cc2sc(CNC34CC5CC(CC(C5)C3)C4)cc2s1.

What is the InChIKey of N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine?

The InChIKey is IFMOUGQMVNGOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS2.C17H21NS2.CH4/c18-16-5-15-14(21-16)4-13(20-15)9-19-17-6-10-1-11(7-17)3-12(2-10)8-17;1-2-19-16-6-14(20-15(1)16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17;/h4-5,10-12,19H,1-3,6-9H2;1-2,6,11-13,18H,3-5,7-10H2;1H4.

What are the key properties of N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine?

N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine has a molecular weight of 657.48 g/mol, XLogP of 11.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chlorothieno[3,2-b]thiophen-2-yl)methyl]adamantan-1-amine;methane;N-(thieno[3,2-b]thiophen-5-ylmethyl)adamantan-1-amine is sourced from PubChem (CID 158683999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).