2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide

C18H19N5O3S — CID 25138005

IUPAC2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide
SMILESCN(C)CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C18H19N5O3S/c1-23(2)10-15(24)21-12-5-3-4-11(8-12)6-7-13-9-14(16(19)25)17(27-13)22-18(20)26/h3-5,8-9H,10H2,1-2H3,(H2,19,25)(H,21,24)(H3,20,22,26)
InChIKeyPTJIHCQTILNARU-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.24
Rot. Bonds5

About 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide (PubChem CID 25138005) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide
PubChem CID25138005
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide
SMILESCN(C)CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C18H19N5O3S/c1-23(2)10-15(24)21-12-5-3-4-11(8-12)6-7-13-9-14(16(19)25)17(27-13)22-18(20)26/h3-5,8-9H,10H2,1-2H3,(H2,19,25)(H,21,24)(H3,20,22,26)
InChIKeyPTJIHCQTILNARU-UHFFFAOYSA-N
XLogP1.24
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide (CID 25138005) is 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide is CN(C)CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1.
What is the InChIKey of 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide?
The InChIKey is PTJIHCQTILNARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-23(2)10-15(24)21-12-5-3-4-11(8-12)6-7-13-9-14(16(19)25)17(27-13)22-18(20)26/h3-5,8-9H,10H2,1-2H3,(H2,19,25)(H,21,24)(H3,20,22,26).
What are the key properties of 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[2-[3-[[2-(dimethylamino)acetyl]amino]phenyl]ethynyl]thiophene-3-carboxamide is sourced from PubChem (CID 25138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).