[4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate

C23H18N3O2S2- — CID 174509712

IUPAC[4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate
SMILESCc1cc2cc(-c3csc4c(-c5ccc(CS(=O)[O-])cc5)cnc(N)c34)ccc2[nH]1
InChIInChI=1S/C23H19N3O2S2/c1-13-8-17-9-16(6-7-20(17)26-13)19-11-29-22-18(10-25-23(24)21(19)22)15-4-2-14(3-5-15)12-30(27)28/h2-11,26H,12H2,1H3,(H2,24,25)(H,27,28)/p-1
InChIKeyIVDLTULLMALNOI-UHFFFAOYSA-M
MW432.55 g/mol
LogP5.38
Rot. Bonds4

About [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate

[4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate (PubChem CID 174509712) has the molecular formula C23H18N3O2S2- and a molecular weight of 432.55 g/mol. Its IUPAC name is [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate
PubChem CID174509712
Molecular FormulaC23H18N3O2S2-
Molecular Weight432.55 g/mol
Exact Mass432.08
IUPAC Name[4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate
SMILESCc1cc2cc(-c3csc4c(-c5ccc(CS(=O)[O-])cc5)cnc(N)c34)ccc2[nH]1
InChIInChI=1S/C23H19N3O2S2/c1-13-8-17-9-16(6-7-20(17)26-13)19-11-29-22-18(10-25-23(24)21(19)22)15-4-2-14(3-5-15)12-30(27)28/h2-11,26H,12H2,1H3,(H2,24,25)(H,27,28)/p-1
InChIKeyIVDLTULLMALNOI-UHFFFAOYSA-M
XLogP5.38
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
CID 18450900
4-amino-3-(4-aminophenyl)-7-[4-[(sulfinatoamino)methyl]phenyl]thieno[3,2-c]pyridine
CID 141110430
4-amino-3-(2,3-dihydro-1H-indol-5-yl)-7-[4-[(sulfinoamino)methyl]phenyl]thieno[3,2-c]pyridine
CID 174693975
7-(4-aminophenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-4-amine
CID 18450870
7-(3-methylsulfonylphenyl)-3-phenylthieno[3,2-c]pyridin-4-amine
CID 141322450
3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine
CID 18450714
1-[5-(aminomethyl)-2-fluorophenyl]-1-[4-[4-amino-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]urea
CID 174509662
N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
CID 18450949
6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
CID 174705063
1-[4-[4-amino-7-[3-(aminomethyl)phenyl]thieno[3,2-c]pyridin-3-yl]phenyl]-1-[3-(aminomethyl)phenyl]urea
CID 174509720
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451248

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate (CID 174509712) is [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate is Cc1cc2cc(-c3csc4c(-c5ccc(CS(=O)[O-])cc5)cnc(N)c34)ccc2[nH]1.
What is the InChIKey of [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate?
The InChIKey is IVDLTULLMALNOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19N3O2S2/c1-13-8-17-9-16(6-7-20(17)26-13)19-11-29-22-18(10-25-23(24)21(19)22)15-4-2-14(3-5-15)12-30(27)28/h2-11,26H,12H2,1H3,(H2,24,25)(H,27,28)/p-1.
What are the key properties of [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate?
[4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate has a molecular weight of 432.55 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-3-(2-methyl-1H-indol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174509712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).