ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate

C17H19N5O5S2 — CID 176729683

IUPACethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate
SMILESCCOC(=O)CN(Nc1nc(-c2cccs2)nc2cccc(OC)c12)S(N)(=O)=O
InChIInChI=1S/C17H19N5O5S2/c1-3-27-14(23)10-22(29(18,24)25)21-17-15-11(6-4-7-12(15)26-2)19-16(20-17)13-8-5-9-28-13/h4-9H,3,10H2,1-2H3,(H2,18,24,25)(H,19,20,21)
InChIKeyOHEYXNRDEIQQON-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.76
Rot. Bonds8

About ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate

ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate (PubChem CID 176729683) has the molecular formula C17H19N5O5S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate
PubChem CID176729683
Molecular FormulaC17H19N5O5S2
Molecular Weight437.50 g/mol
Exact Mass437.08
IUPAC Nameethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate
SMILESCCOC(=O)CN(Nc1nc(-c2cccs2)nc2cccc(OC)c12)S(N)(=O)=O
InChIInChI=1S/C17H19N5O5S2/c1-3-27-14(23)10-22(29(18,24)25)21-17-15-11(6-4-7-12(15)26-2)19-16(20-17)13-8-5-9-28-13/h4-9H,3,10H2,1-2H3,(H2,18,24,25)(H,19,20,21)
InChIKeyOHEYXNRDEIQQON-UHFFFAOYSA-N
XLogP1.76
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-methoxy-2-thiophen-2-ylquinazoline
CID 22124922
5-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176729778
(Z)-N-(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)-N',2-dimethyl-4-oxobut-2-enehydrazide
CID 22124930
2-[ethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 17447593
ethyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 55028782
N-[2-(2-methoxyphenyl)ethyl]-2-thiophen-2-ylquinazolin-4-amine
CID 91964419
ethyl 2-(4-methyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100547151
N,N-dimethyl-2-[3-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]phenoxy]acetamide
CID 60507160
5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 131961462
3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid
CID 91964442
2-[methyl-(2-thiophen-2-ylquinazolin-4-yl)amino]acetic acid
CID 91964438
N-[2-(7-methoxy-2-thiophen-2-ylbenzimidazol-1-yl)ethyl]acetamide
CID 142707181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate?
The IUPAC name of ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate (CID 176729683) is ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate?
The canonical SMILES for ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate is CCOC(=O)CN(Nc1nc(-c2cccs2)nc2cccc(OC)c12)S(N)(=O)=O.
What is the InChIKey of ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate?
The InChIKey is OHEYXNRDEIQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S2/c1-3-27-14(23)10-22(29(18,24)25)21-17-15-11(6-4-7-12(15)26-2)19-16(20-17)13-8-5-9-28-13/h4-9H,3,10H2,1-2H3,(H2,18,24,25)(H,19,20,21).
What are the key properties of ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate?
ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate has a molecular weight of 437.50 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-sulfamoylamino]acetate is sourced from PubChem (CID 176729683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).