N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine

C18H22ClNS2 — CID 123779899

IUPACN-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine
SMILESCC12CC3CC(C1)CC(NCc1cc4cc(Cl)sc4s1)(C3)C2
InChIInChI=1S/C18H22ClNS2/c1-17-5-11-2-12(6-17)8-18(7-11,10-17)20-9-14-3-13-4-15(19)22-16(13)21-14/h3-4,11-12,20H,2,5-10H2,1H3
InChIKeyCIPKQTRLWFKSJI-UHFFFAOYSA-N
MW351.97 g/mol
LogP6.06
Rot. Bonds3

About N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine

N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine (PubChem CID 123779899) has the molecular formula C18H22ClNS2 and a molecular weight of 351.97 g/mol. Its IUPAC name is N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine
PubChem CID123779899
Molecular FormulaC18H22ClNS2
Molecular Weight351.97 g/mol
Exact Mass351.09
IUPAC NameN-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine
SMILESCC12CC3CC(C1)CC(NCc1cc4cc(Cl)sc4s1)(C3)C2
InChIInChI=1S/C18H22ClNS2/c1-17-5-11-2-12(6-17)8-18(7-11,10-17)20-9-14-3-13-4-15(19)22-16(13)21-14/h3-4,11-12,20H,2,5-10H2,1H3
InChIKeyCIPKQTRLWFKSJI-UHFFFAOYSA-N
XLogP6.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.97
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine?
The IUPAC name of N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine (CID 123779899) is N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine.
What is the SMILES notation for N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine?
The canonical SMILES for N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine is CC12CC3CC(C1)CC(NCc1cc4cc(Cl)sc4s1)(C3)C2.
What is the InChIKey of N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine?
The InChIKey is CIPKQTRLWFKSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS2/c1-17-5-11-2-12(6-17)8-18(7-11,10-17)20-9-14-3-13-4-15(19)22-16(13)21-14/h3-4,11-12,20H,2,5-10H2,1H3.
What are the key properties of N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine?
N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine has a molecular weight of 351.97 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothieno[2,3-b]thiophen-2-yl)methyl]-3-methyladamantan-1-amine is sourced from PubChem (CID 123779899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).