[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid

C11H15N3O5S — CID 174056647

IUPAC[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
SMILESCOCC(NC(=O)O)c1cc(C(N)=NOC(C)=O)cs1
InChIInChI=1S/C11H15N3O5S/c1-6(15)19-14-10(12)7-3-9(20-5-7)8(4-18-2)13-11(16)17/h3,5,8,13H,4H2,1-2H3,(H2,12,14)(H,16,17)
InChIKeyUNPHVUIXXVUGDZ-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.89
Rot. Bonds6

About [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid

[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid (PubChem CID 174056647) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
PubChem CID174056647
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
SMILESCOCC(NC(=O)O)c1cc(C(N)=NOC(C)=O)cs1
InChIInChI=1S/C11H15N3O5S/c1-6(15)19-14-10(12)7-3-9(20-5-7)8(4-18-2)13-11(16)17/h3,5,8,13H,4H2,1-2H3,(H2,12,14)(H,16,17)
InChIKeyUNPHVUIXXVUGDZ-UHFFFAOYSA-N
XLogP0.89
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate
CID 174056675
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
CID 174056511
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]carbamic acid
CID 174107527
[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate
CID 163225694
[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
CID 174056696
[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid
CID 174056758
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
5-[(1R)-1-aminoethyl]thiophene-3-carboxylic acid
CID 170904569
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689

Frequently Asked Questions

What is the IUPAC name of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid?
The IUPAC name of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid (CID 174056647) is [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid.
What is the SMILES notation for [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid?
The canonical SMILES for [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid is COCC(NC(=O)O)c1cc(C(N)=NOC(C)=O)cs1.
What is the InChIKey of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid?
The InChIKey is UNPHVUIXXVUGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-6(15)19-14-10(12)7-3-9(20-5-7)8(4-18-2)13-11(16)17/h3,5,8,13H,4H2,1-2H3,(H2,12,14)(H,16,17).
What are the key properties of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid?
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid has a molecular weight of 301.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid is sourced from PubChem (CID 174056647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).