3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid

C30H34FN3O5S2 — CID 138564695

About 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid

3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid (PubChem CID 138564695) has the molecular formula C30H34FN3O5S2 and a molecular weight of 599.75 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid
• PubChem CID: 138564695
• Molecular Formula: C30H34FN3O5S2
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.19
• IUPAC Name: 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)Cc1c(NC(=O)NCc2c(-c3ccc(C(=O)O)cc3F)sc3c2CCNC3)sc2c1CCCC2
• InChI: InChI=1S/C30H34FN3O5S2/c1-30(2,3)39-25(35)13-20-17-6-4-5-7-23(17)41-27(20)34-29(38)33-14-21-18-10-11-32-15-24(18)40-26(21)19-9-8-16(28(36)37)12-22(19)31/h8-9,12,32H,4-7,10-11,13-15H2,1-3H3,(H,36,37)(H2,33,34,38)
• InChIKey: IBRYADJPIJDTIG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid?

The IUPAC name of 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid (CID 138564695) is 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid.

What is the SMILES notation for 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid?

The canonical SMILES for 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid is CC(C)(C)OC(=O)Cc1c(NC(=O)NCc2c(-c3ccc(C(=O)O)cc3F)sc3c2CCNC3)sc2c1CCCC2.

What is the InChIKey of 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid?

The InChIKey is IBRYADJPIJDTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O5S2/c1-30(2,3)39-25(35)13-20-17-6-4-5-7-23(17)41-27(20)34-29(38)33-14-21-18-10-11-32-15-24(18)40-26(21)19-9-8-16(28(36)37)12-22(19)31/h8-9,12,32H,4-7,10-11,13-15H2,1-3H3,(H,36,37)(H2,33,34,38).

What are the key properties of 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid?

3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid has a molecular weight of 599.75 g/mol, XLogP of 6.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[3-[[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 138564695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).