3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid

C20H15N3O2S2 — CID 24877597

IUPAC3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Sc3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C20H15N3O2S2/c1-11-15-10-14(26-13-4-2-3-12(9-13)19(24)25)5-6-17(15)27-18(11)16-7-8-22-20(21)23-16/h2-10H,1H3,(H,24,25)(H2,21,22,23)
InChIKeyQIELAHDLNQFCES-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.10
Rot. Bonds4

About 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid

3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid (PubChem CID 24877597) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid
PubChem CID24877597
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Sc3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C20H15N3O2S2/c1-11-15-10-14(26-13-4-2-3-12(9-13)19(24)25)5-6-17(15)27-18(11)16-7-8-22-20(21)23-16/h2-10H,1H3,(H,24,25)(H2,21,22,23)
InChIKeyQIELAHDLNQFCES-UHFFFAOYSA-N
XLogP5.10
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid with MolForge

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Related Compounds

[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone
CID 24877598
4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid
CID 24877138
propan-2-yl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
CID 24878619
4-[5-(1-aminoethyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889388
[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone
CID 24878287
4-[5-[2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 24877601
3-[[2-(2-aminopyrimidin-4-yl)-3-methylthieno[2,3-c]pyridin-5-yl]methyl]phenol
CID 143616204
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
3-(2-chloropyrimidin-4-yl)sulfanylbenzoic acid
CID 18327463
5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
CID 123636368
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 65271954
3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid
CID 106536813

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid?
The IUPAC name of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid (CID 24877597) is 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid is Cc1c(-c2ccnc(N)n2)sc2ccc(Sc3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid?
The InChIKey is QIELAHDLNQFCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-11-15-10-14(26-13-4-2-3-12(9-13)19(24)25)5-6-17(15)27-18(11)16-7-8-22-20(21)23-16/h2-10H,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid?
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid has a molecular weight of 393.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 24877597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).