2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid

C70H48O8S10 — CID 158430750

IUPAC2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c(-c5ccc(-c6ccc(-c7ccc(C)s7)s6)s5)cc4C(=O)O)s3)s2)s1.Cc1ccc2sc(-c3ccc(-c4c(C)c(C(=O)O)c(-c5ccc(-c6cc7cc(C)ccc7s6)s5)c(C)c4C(=O)O)s3)cc2c1
InChIInChI=1S/C36H26O4S4.C34H22O4S6/c1-17-5-7-23-21(13-17)15-29(41-23)25-9-11-27(43-25)31-19(3)34(36(39)40)32(20(4)33(31)35(37)38)28-12-10-26(44-28)30-16-22-14-18(2)6-8-24(22)42-30;1-17-3-5-25(39-17)27-11-13-31(43-27)29-9-7-23(41-29)19-15-22(34(37)38)20(16-21(19)33(35)36)24-8-10-30(42-24)32-14-12-28(44-32)26-6-4-18(2)40-26/h5-16H,1-4H3,(H,37,38)(H,39,40);3-16H,1-2H3,(H,35,36)(H,37,38)
InChIKeyHBPYIHAXUZYYME-UHFFFAOYSA-N
MW1337.82 g/mol
LogP23.61
Rot. Bonds14

About 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid

2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid (PubChem CID 158430750) has the molecular formula C70H48O8S10 and a molecular weight of 1337.82 g/mol. Its IUPAC name is 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid.

Molecular Properties

Compound Name2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid
PubChem CID158430750
Molecular FormulaC70H48O8S10
Molecular Weight1337.82 g/mol
Exact Mass1336.06
IUPAC Name2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c(-c5ccc(-c6ccc(-c7ccc(C)s7)s6)s5)cc4C(=O)O)s3)s2)s1.Cc1ccc2sc(-c3ccc(-c4c(C)c(C(=O)O)c(-c5ccc(-c6cc7cc(C)ccc7s6)s5)c(C)c4C(=O)O)s3)cc2c1
InChIInChI=1S/C36H26O4S4.C34H22O4S6/c1-17-5-7-23-21(13-17)15-29(41-23)25-9-11-27(43-25)31-19(3)34(36(39)40)32(20(4)33(31)35(37)38)28-12-10-26(44-28)30-16-22-14-18(2)6-8-24(22)42-30;1-17-3-5-25(39-17)27-11-13-31(43-27)29-9-7-23(41-29)19-15-22(34(37)38)20(16-21(19)33(35)36)24-8-10-30(42-24)32-14-12-28(44-32)26-6-4-18(2)40-26/h5-16H,1-4H3,(H,37,38)(H,39,40);3-16H,1-2H3,(H,35,36)(H,37,38)
InChIKeyHBPYIHAXUZYYME-UHFFFAOYSA-N
XLogP23.61
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.82
LogP ≤ 523.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid with MolForge

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Related Compounds

2,5-bis[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
CID 58224385
2-[5-(5-aminothieno[3,2-b]thiophen-2-yl)thiophen-2-yl]-5-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]terephthalic acid
CID 143843970
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 58224320
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014682
5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 135215247
6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 122645046
2-[2-[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetic acid
CID 10202327
6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224222
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene;ethane
CID 161142248
5-(5-methyl-1-benzothiophen-2-yl)pyridin-2-amine
CID 115113685
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 144714716

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid?
The IUPAC name of 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid (CID 158430750) is 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid.
What is the SMILES notation for 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid?
The canonical SMILES for 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid is Cc1ccc(-c2ccc(-c3ccc(-c4cc(C(=O)O)c(-c5ccc(-c6ccc(-c7ccc(C)s7)s6)s5)cc4C(=O)O)s3)s2)s1.Cc1ccc2sc(-c3ccc(-c4c(C)c(C(=O)O)c(-c5ccc(-c6cc7cc(C)ccc7s6)s5)c(C)c4C(=O)O)s3)cc2c1.
What is the InChIKey of 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid?
The InChIKey is HBPYIHAXUZYYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O4S4.C34H22O4S6/c1-17-5-7-23-21(13-17)15-29(41-23)25-9-11-27(43-25)31-19(3)34(36(39)40)32(20(4)33(31)35(37)38)28-12-10-26(44-28)30-16-22-14-18(2)6-8-24(22)42-30;1-17-3-5-25(39-17)27-11-13-31(43-27)29-9-7-23(41-29)19-15-22(34(37)38)20(16-21(19)33(35)36)24-8-10-30(42-24)32-14-12-28(44-32)26-6-4-18(2)40-26/h5-16H,1-4H3,(H,37,38)(H,39,40);3-16H,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid?
2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid has a molecular weight of 1337.82 g/mol, XLogP of 23.61, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]terephthalic acid;2,5-dimethyl-3,6-bis[5-(5-methyl-1-benzothiophen-2-yl)thiophen-2-yl]terephthalic acid is sourced from PubChem (CID 158430750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).