Firsocostat

Name: Firsocostat — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₃₁N₃O₈S — CID 71528744

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1

InChIInChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1

InChIKeyZZWWXIBKLBMSCS-FQEVSTJZSA-N

MW569.64 g/mol

LogP3.95

Rot. Bonds9

About Firsocostat

Firsocostat (PubChem CID 71528744) has the molecular formula C₂₈H₃₁N₃O₈S and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name	Firsocostat
PubChem CID	71528744
Molecular Formula	C₂₈H₃₁N₃O₈S
Molecular Weight	569.64 g/mol
Exact Mass	569.18
IUPAC Name	2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILES	COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChI	InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
InChIKey	ZZWWXIBKLBMSCS-FQEVSTJZSA-N
XLogP	3.95
TPSA	135.02 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Firsocostat?

The IUPAC name of Firsocostat (CID 71528744) is 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for Firsocostat?

The canonical SMILES for Firsocostat is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of Firsocostat?

The InChIKey is ZZWWXIBKLBMSCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1.

What are the key properties of Firsocostat?

Firsocostat has a molecular weight of 569.64 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Firsocostat is sourced from PubChem (CID 71528744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 71528744 — identifiers, structure, computed properties (public domain)

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