5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid

C19H28N4O7S — CID 23398266

IUPAC5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(=NCCNC(=O)c1ccc(C(=O)O)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O7S/c1-18(2,3)29-16(27)22-15(23-17(28)30-19(4,5)6)21-10-9-20-13(24)11-7-8-12(31-11)14(25)26/h7-8H,9-10H2,1-6H3,(H,20,24)(H,25,26)(H2,21,22,23,27,28)
InChIKeyTXVFJGFVYDKPAE-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.58
Rot. Bonds5

About 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid

5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 23398266) has the molecular formula C19H28N4O7S and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID23398266
Molecular FormulaC19H28N4O7S
Molecular Weight456.52 g/mol
Exact Mass456.17
IUPAC Name5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(=NCCNC(=O)c1ccc(C(=O)O)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O7S/c1-18(2,3)29-16(27)22-15(23-17(28)30-19(4,5)6)21-10-9-20-13(24)11-7-8-12(31-11)14(25)26/h7-8H,9-10H2,1-6H3,(H,20,24)(H,25,26)(H2,21,22,23,27,28)
InChIKeyTXVFJGFVYDKPAE-UHFFFAOYSA-N
XLogP2.58
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate
CID 164941114
5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]thiophene-2-carboxylic acid
CID 22285238
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
CID 158312026
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
CID 22041428
5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid
CID 106216658
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
CID 57040909
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
tert-butyl N-[4-[5-(hydrazinecarbonyl)thiophen-2-yl]but-3-enyl]carbamate
CID 170490426

Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid (CID 23398266) is 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)NC(=NCCNC(=O)c1ccc(C(=O)O)s1)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is TXVFJGFVYDKPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7S/c1-18(2,3)29-16(27)22-15(23-17(28)30-19(4,5)6)21-10-9-20-13(24)11-7-8-12(31-11)14(25)26/h7-8H,9-10H2,1-6H3,(H,20,24)(H,25,26)(H2,21,22,23,27,28).
What are the key properties of 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23398266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).