4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid

C47H32N2O2S8 — CID 132533589

IUPAC4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid
SMILESCc1ccc(-c2sc(-c3sc(-c4cc5c6cc(-c7cc(C)c(-c8cc(C)c(-c9ccc(C)s9)s8)s7)sc6c6nc7cc(C(=O)O)ccc7nc6c5s4)cc3C)cc2C)s1
InChIInChI=1S/C47H32N2O2S8/c1-20-13-33(54-43(20)37-15-22(3)41(58-37)31-11-7-24(5)52-31)35-18-27-28-19-36(34-14-21(2)44(55-34)38-16-23(4)42(59-38)32-12-8-25(6)53-32)57-46(28)40-39(45(27)56-35)48-29-10-9-26(47(50)51)17-30(29)49-40/h7-19H,1-6H3,(H,50,51)
InChIKeyCMJIYDHEHSFLBY-UHFFFAOYSA-N
MW913.32 g/mol
LogP17.13
Rot. Bonds7

About 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid

4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid (PubChem CID 132533589) has the molecular formula C47H32N2O2S8 and a molecular weight of 913.32 g/mol. Its IUPAC name is 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid.

Molecular Properties

Compound Name4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid
PubChem CID132533589
Molecular FormulaC47H32N2O2S8
Molecular Weight913.32 g/mol
Exact Mass912.02
IUPAC Name4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid
SMILESCc1ccc(-c2sc(-c3sc(-c4cc5c6cc(-c7cc(C)c(-c8cc(C)c(-c9ccc(C)s9)s8)s7)sc6c6nc7cc(C(=O)O)ccc7nc6c5s4)cc3C)cc2C)s1
InChIInChI=1S/C47H32N2O2S8/c1-20-13-33(54-43(20)37-15-22(3)41(58-37)31-11-7-24(5)52-31)35-18-27-28-19-36(34-14-21(2)44(55-34)38-16-23(4)42(59-38)32-12-8-25(6)53-32)57-46(28)40-39(45(27)56-35)48-29-10-9-26(47(50)51)17-30(29)49-40/h7-19H,1-6H3,(H,50,51)
InChIKeyCMJIYDHEHSFLBY-UHFFFAOYSA-N
XLogP17.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.32
LogP ≤ 517.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid?
The IUPAC name of 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid (CID 132533589) is 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid.
What is the SMILES notation for 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid?
The canonical SMILES for 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid is Cc1ccc(-c2sc(-c3sc(-c4cc5c6cc(-c7cc(C)c(-c8cc(C)c(-c9ccc(C)s9)s8)s7)sc6c6nc7cc(C(=O)O)ccc7nc6c5s4)cc3C)cc2C)s1.
What is the InChIKey of 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid?
The InChIKey is CMJIYDHEHSFLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O2S8/c1-20-13-33(54-43(20)37-15-22(3)41(58-37)31-11-7-24(5)52-31)35-18-27-28-19-36(34-14-21(2)44(55-34)38-16-23(4)42(59-38)32-12-8-25(6)53-32)57-46(28)40-39(45(27)56-35)48-29-10-9-26(47(50)51)17-30(29)49-40/h7-19H,1-6H3,(H,50,51).
What are the key properties of 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid?
4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid has a molecular weight of 913.32 g/mol, XLogP of 17.13, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[4-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14(19),15,17-nonaene-16-carboxylic acid is sourced from PubChem (CID 132533589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).