methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate

C19H19N5O5S — CID 25138006

IUPACmethyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C19H19N5O5S/c1-29-19(28)22-8-7-15(25)23-12-4-2-3-11(9-12)5-6-13-10-14(16(20)26)17(30-13)24-18(21)27/h2-4,9-10H,7-8H2,1H3,(H2,20,26)(H,22,28)(H,23,25)(H3,21,24,27)
InChIKeySBYYFZLSQVOESG-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.42
Rot. Bonds6

About methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate

methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate (PubChem CID 25138006) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate
PubChem CID25138006
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC Namemethyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C19H19N5O5S/c1-29-19(28)22-8-7-15(25)23-12-4-2-3-11(9-12)5-6-13-10-14(16(20)26)17(30-13)24-18(21)27/h2-4,9-10H,7-8H2,1H3,(H2,20,26)(H,22,28)(H,23,25)(H3,21,24,27)
InChIKeySBYYFZLSQVOESG-UHFFFAOYSA-N
XLogP1.42
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
CID 142840319
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224
3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
methyl N-[[3-(carbamoylamino)phenyl]methyl]carbamate
CID 150640545
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469816
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788
tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920089

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate (CID 25138006) is methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1.
What is the InChIKey of methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is SBYYFZLSQVOESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-29-19(28)22-8-7-15(25)23-12-4-2-3-11(9-12)5-6-13-10-14(16(20)26)17(30-13)24-18(21)27/h2-4,9-10H,7-8H2,1H3,(H2,20,26)(H,22,28)(H,23,25)(H3,21,24,27).
What are the key properties of methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate?
methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 429.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 25138006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).