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

C11H14N4O5S — CID 174056511

IUPAC[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCNC(=O)C(NC(=O)O)c1cc(C(N)=NOC(C)=O)cs1
InChIInChI=1S/C11H14N4O5S/c1-5(16)20-15-9(12)6-3-7(21-4-6)8(10(17)13-2)14-11(18)19/h3-4,8,14H,1-2H3,(H2,12,15)(H,13,17)(H,18,19)
InChIKeyFUGPAEHIIOCMCF-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.01
Rot. Bonds5

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

[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid (PubChem CID 174056511) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
PubChem CID174056511
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCNC(=O)C(NC(=O)O)c1cc(C(N)=NOC(C)=O)cs1
InChIInChI=1S/C11H14N4O5S/c1-5(16)20-15-9(12)6-3-7(21-4-6)8(10(17)13-2)14-11(18)19/h3-4,8,14H,1-2H3,(H2,12,15)(H,13,17)(H,18,19)
InChIKeyFUGPAEHIIOCMCF-UHFFFAOYSA-N
XLogP-0.01
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
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

[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
CID 174056647
[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid
CID 174056758
[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate
CID 174056675
[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate
CID 163225694
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
CID 6376050
[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
CID 174056696
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]carbamic acid
CID 174107527
[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 163225265
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247

Frequently Asked Questions

What is the IUPAC name of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid?
The IUPAC name of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid (CID 174056511) is [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid?
The canonical SMILES for [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid is CNC(=O)C(NC(=O)O)c1cc(C(N)=NOC(C)=O)cs1.
What is the InChIKey of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid?
The InChIKey is FUGPAEHIIOCMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-5(16)20-15-9(12)6-3-7(21-4-6)8(10(17)13-2)14-11(18)19/h3-4,8,14H,1-2H3,(H2,12,15)(H,13,17)(H,18,19).
What are the key properties of [1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid?
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid has a molecular weight of 314.32 g/mol, XLogP of -0.01, 5 rotatable bonds, 4 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-(methylamino)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 174056511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).