4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid

C36H30N2O5S2 — CID 171636993

IUPAC4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid
SMILESCc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4c(-c5ccc(-c6cccs6)s5)ccnc43)C[C@H]2c2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C36H30N2O5S2/c1-21-5-8-23(9-6-21)36(41)42-20-29-28(27-18-22(2)7-10-26(27)35(39)40)19-33(43-29)38-16-14-25-24(13-15-37-34(25)38)30-11-12-32(45-30)31-4-3-17-44-31/h3-18,28-29,33H,19-20H2,1-2H3,(H,39,40)/t28-,29-,33+/m0/s1
InChIKeyGTTSFSPZCAIGRT-XNMCCTNNSA-N
MW634.78 g/mol
LogP8.74
Rot. Bonds8

About 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid

4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid (PubChem CID 171636993) has the molecular formula C36H30N2O5S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid
PubChem CID171636993
Molecular FormulaC36H30N2O5S2
Molecular Weight634.78 g/mol
Exact Mass634.16
IUPAC Name4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid
SMILESCc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4c(-c5ccc(-c6cccs6)s5)ccnc43)C[C@H]2c2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C36H30N2O5S2/c1-21-5-8-23(9-6-21)36(41)42-20-29-28(27-18-22(2)7-10-26(27)35(39)40)19-33(43-29)38-16-14-25-24(13-15-37-34(25)38)30-11-12-32(45-30)31-4-3-17-44-31/h3-18,28-29,33H,19-20H2,1-2H3,(H,39,40)/t28-,29-,33+/m0/s1
InChIKeyGTTSFSPZCAIGRT-XNMCCTNNSA-N
XLogP8.74
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid?
The IUPAC name of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid (CID 171636993) is 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid?
The canonical SMILES for 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid is Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3ccc4c(-c5ccc(-c6cccs6)s5)ccnc43)C[C@H]2c2cc(C)ccc2C(=O)O)cc1.
What is the InChIKey of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid?
The InChIKey is GTTSFSPZCAIGRT-XNMCCTNNSA-N. The full InChI is InChI=1S/C36H30N2O5S2/c1-21-5-8-23(9-6-21)36(41)42-20-29-28(27-18-22(2)7-10-26(27)35(39)40)19-33(43-29)38-16-14-25-24(13-15-37-34(25)38)30-11-12-32(45-30)31-4-3-17-44-31/h3-18,28-29,33H,19-20H2,1-2H3,(H,39,40)/t28-,29-,33+/m0/s1.
What are the key properties of 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid?
4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid has a molecular weight of 634.78 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2R,3S,5R)-2-[(4-methylbenzoyl)oxymethyl]-5-[4-(5-thiophen-2-ylthiophen-2-yl)pyrrolo[2,3-b]pyridin-1-yl]oxolan-3-yl]benzoic acid is sourced from PubChem (CID 171636993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).