3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid

C22H23N3O3S2 — CID 1468067

IUPAC3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)c1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H23N3O3S2/c1-12(2)19-24-20(18-15-8-3-4-9-16(15)30-21(18)25-19)29-11-17(26)23-14-7-5-6-13(10-14)22(27)28/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyIKYHHFOKKCORCM-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.12
Rot. Bonds6

About 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid

3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1468067) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID1468067
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)c1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H23N3O3S2/c1-12(2)19-24-20(18-15-8-3-4-9-16(15)30-21(18)25-19)29-11-17(26)23-14-7-5-6-13(10-14)22(27)28/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyIKYHHFOKKCORCM-UHFFFAOYSA-N
XLogP5.12
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid (CID 1468067) is 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid is CC(C)c1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is IKYHHFOKKCORCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-12(2)19-24-20(18-15-8-3-4-9-16(15)30-21(18)25-19)29-11-17(26)23-14-7-5-6-13(10-14)22(27)28/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 441.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1468067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).