3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid

C16H25N3O5S — CID 66671663

IUPAC3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid
SMILESCc1cc(NC(=O)OC(C)(C)C)sc1C(=O)N(C)CCCNC(=O)O
InChIInChI=1S/C16H25N3O5S/c1-10-9-11(18-15(23)24-16(2,3)4)25-12(10)13(20)19(5)8-6-7-17-14(21)22/h9,17H,6-8H2,1-5H3,(H,18,23)(H,21,22)
InChIKeyASLPWQJEAXZWSU-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.13
Rot. Bonds6

About 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid

3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid (PubChem CID 66671663) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid
PubChem CID66671663
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid
SMILESCc1cc(NC(=O)OC(C)(C)C)sc1C(=O)N(C)CCCNC(=O)O
InChIInChI=1S/C16H25N3O5S/c1-10-9-11(18-15(23)24-16(2,3)4)25-12(10)13(20)19(5)8-6-7-17-14(21)22/h9,17H,6-8H2,1-5H3,(H,18,23)(H,21,22)
InChIKeyASLPWQJEAXZWSU-UHFFFAOYSA-N
XLogP3.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid
CID 172801089
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[4-(N-methylanilino)butyl]thiophene-2-carboxamide
CID 60566245
tert-butyl N-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]carbamate
CID 58458787
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
3-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 87982353
tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 9277255
N-[2-(4-chloroanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
CID 18282513
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid?
The IUPAC name of 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid (CID 66671663) is 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid is Cc1cc(NC(=O)OC(C)(C)C)sc1C(=O)N(C)CCCNC(=O)O.
What is the InChIKey of 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid?
The InChIKey is ASLPWQJEAXZWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-10-9-11(18-15(23)24-16(2,3)4)25-12(10)13(20)19(5)8-6-7-17-14(21)22/h9,17H,6-8H2,1-5H3,(H,18,23)(H,21,22).
What are the key properties of 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid?
3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid has a molecular weight of 371.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 66671663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).