N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine

C32H21NS4 — CID 126614109

IUPACN-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine
SMILESCNc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(C)s8)ccc7c65)c43)c2)s1
InChIInChI=1S/C32H21NS4/c1-17-3-10-24(34-17)20-4-8-22-18(15-20)6-11-26-29(22)31-32(36-26)30-23-9-5-21(25-13-14-28(33-2)35-25)16-19(23)7-12-27(30)37-31/h3-16,33H,1-2H3
InChIKeyCDAMYQDJUVOUIJ-UHFFFAOYSA-N
MW547.80 g/mol
LogP11.38
Rot. Bonds3

About N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine

N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine (PubChem CID 126614109) has the molecular formula C32H21NS4 and a molecular weight of 547.80 g/mol. Its IUPAC name is N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine.

Molecular Properties

Compound NameN-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine
PubChem CID126614109
Molecular FormulaC32H21NS4
Molecular Weight547.80 g/mol
Exact Mass547.06
IUPAC NameN-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine
SMILESCNc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(C)s8)ccc7c65)c43)c2)s1
InChIInChI=1S/C32H21NS4/c1-17-3-10-24(34-17)20-4-8-22-18(15-20)6-11-26-29(22)31-32(36-26)30-23-9-5-21(25-13-14-28(33-2)35-25)16-19(23)7-12-27(30)37-31/h3-16,33H,1-2H3
InChIKeyCDAMYQDJUVOUIJ-UHFFFAOYSA-N
XLogP11.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.80
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine?
The IUPAC name of N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine (CID 126614109) is N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine.
What is the SMILES notation for N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine?
The canonical SMILES for N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine is CNc1ccc(-c2ccc3c(ccc4sc5c(sc6ccc7cc(-c8ccc(C)s8)ccc7c65)c43)c2)s1.
What is the InChIKey of N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine?
The InChIKey is CDAMYQDJUVOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21NS4/c1-17-3-10-24(34-17)20-4-8-22-18(15-20)6-11-26-29(22)31-32(36-26)30-23-9-5-21(25-13-14-28(33-2)35-25)16-19(23)7-12-27(30)37-31/h3-16,33H,1-2H3.
What are the key properties of N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine?
N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine has a molecular weight of 547.80 g/mol, XLogP of 11.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[18-(5-methylthiophen-2-yl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaen-6-yl]thiophen-2-amine is sourced from PubChem (CID 126614109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).