(1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate

C13H9N3O4S — CID 70375976

IUPAC(1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate
SMILESNC(=O)c1cnc(N)c2c1sc1cc(OC(=O)O)ccc12
InChIInChI=1S/C13H9N3O4S/c14-11-9-6-2-1-5(20-13(18)19)3-8(6)21-10(9)7(4-16-11)12(15)17/h1-4H,(H2,14,16)(H2,15,17)(H,18,19)
InChIKeySOORLVDERHGBJX-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.19
Rot. Bonds2

About (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate

(1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate (PubChem CID 70375976) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate
PubChem CID70375976
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name(1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate
SMILESNC(=O)c1cnc(N)c2c1sc1cc(OC(=O)O)ccc12
InChIInChI=1S/C13H9N3O4S/c14-11-9-6-2-1-5(20-13(18)19)3-8(6)21-10(9)7(4-16-11)12(15)17/h1-4H,(H2,14,16)(H2,15,17)(H,18,19)
InChIKeySOORLVDERHGBJX-UHFFFAOYSA-N
XLogP2.19
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-(4-methoxyphenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52942478
4-amino-N-methyl-2-[4-(trifluoromethoxy)phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 56925457
7-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide
CID 59198491
7-[2-(4-Fluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide
CID 72540613
3-Amino-4-(4-methoxyphenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 129909274
4-Amino-2-[4-[2-(4-morpholinyl)ethoxy]phenyl]-thieno[3,2-C]pyridine-7-carboxamide
CID 10475997
4-Amino-2-(4-hydroxyphenyl)thieno[3,2-c]pyridine-7-carboxamide
CID 11522051
4-Amino-2-(4-methoxyphenyl)thieno[3,2-c]pyridine-7-carboxamide
CID 11522271
Methyl 1-amino-4-(aminocarbonyl)[1]benzothieno[3,2-c]pyridine-7-carboxylate
CID 23582058
1-Amino-4-(aminocarbonyl)[1]benzothieno[3,2-c]pyridine-7-carboxylic acid
CID 23582059
4-Amino-2-[4-(cyanomethoxy)phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 23585610
4-Amino-2-[4-(methylsulfonylmethoxy)phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 23585611

Frequently Asked Questions

What is the IUPAC name of (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate?
The IUPAC name of (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate (CID 70375976) is (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate.
What is the SMILES notation for (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate?
The canonical SMILES for (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate is NC(=O)c1cnc(N)c2c1sc1cc(OC(=O)O)ccc12.
What is the InChIKey of (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate?
The InChIKey is SOORLVDERHGBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c14-11-9-6-2-1-5(20-13(18)19)3-8(6)21-10(9)7(4-16-11)12(15)17/h1-4H,(H2,14,16)(H2,15,17)(H,18,19).
What are the key properties of (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate?
(1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate has a molecular weight of 303.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridin-7-yl) hydrogen carbonate is sourced from PubChem (CID 70375976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).