4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid

C17H17N3O3S2 — CID 176898350

IUPAC4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid
SMILESCCCCS(=O)c1sc2ncc(-c3ccc(C(=O)O)cc3)nc2c1N
InChIInChI=1S/C17H17N3O3S2/c1-2-3-8-25(23)17-13(18)14-15(24-17)19-9-12(20-14)10-4-6-11(7-5-10)16(21)22/h4-7,9H,2-3,8,18H2,1H3,(H,21,22)
InChIKeyXVMFUBGSMIYRMX-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.55
Rot. Bonds6

About 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid

4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid (PubChem CID 176898350) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid
PubChem CID176898350
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid
SMILESCCCCS(=O)c1sc2ncc(-c3ccc(C(=O)O)cc3)nc2c1N
InChIInChI=1S/C17H17N3O3S2/c1-2-3-8-25(23)17-13(18)14-15(24-17)19-9-12(20-14)10-4-6-11(7-5-10)16(21)22/h4-7,9H,2-3,8,18H2,1H3,(H,21,22)
InChIKeyXVMFUBGSMIYRMX-UHFFFAOYSA-N
XLogP3.55
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-butylsulfinyl-2-phenylthieno[2,3-b]pyrazin-7-amine
CID 176898306
6-butylsulfinyl-3-phenylthieno[2,3-b]pyrazin-7-amine
CID 135387523
6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine
CID 90051604
6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485859
11-butylsulfinyl-7-phenyl-12-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-10-amine
CID 176898332
methyl 7-amino-2-phenylthieno[2,3-b]pyrazine-6-carboxylate
CID 10684536
1-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]-5-chloropentan-2-one
CID 160636864
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethanol
CID 118059010
6-butylsulfinyl-2-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 135388076
[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl butanoate
CID 158245330
4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzaldehyde
CID 118059105

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid?
The IUPAC name of 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid (CID 176898350) is 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid?
The canonical SMILES for 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid is CCCCS(=O)c1sc2ncc(-c3ccc(C(=O)O)cc3)nc2c1N.
What is the InChIKey of 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid?
The InChIKey is XVMFUBGSMIYRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-2-3-8-25(23)17-13(18)14-15(24-17)19-9-12(20-14)10-4-6-11(7-5-10)16(21)22/h4-7,9H,2-3,8,18H2,1H3,(H,21,22).
What are the key properties of 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid?
4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid has a molecular weight of 375.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-6-butylsulfinylthieno[2,3-b]pyrazin-2-yl)benzoic acid is sourced from PubChem (CID 176898350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).