2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide

C14H19N5O4S — CID 59922626

IUPAC2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide
SMILESC#CCNC(=O)CNC(=O)CNC(=O)CC1SCC2NC(=O)NC21
InChIInChI=1S/C14H19N5O4S/c1-2-3-15-11(21)5-17-12(22)6-16-10(20)4-9-13-8(7-24-9)18-14(23)19-13/h1,8-9,13H,3-7H2,(H,15,21)(H,16,20)(H,17,22)(H2,18,19,23)
InChIKeyJGCDQOXKYHKHTN-UHFFFAOYSA-N
MW353.40 g/mol
LogP-2.48
Rot. Bonds7

About 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide

2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide (PubChem CID 59922626) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide
PubChem CID59922626
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Name2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide
SMILESC#CCNC(=O)CNC(=O)CNC(=O)CC1SCC2NC(=O)NC21
InChIInChI=1S/C14H19N5O4S/c1-2-3-15-11(21)5-17-12(22)6-16-10(20)4-9-13-8(7-24-9)18-14(23)19-13/h1,8-9,13H,3-7H2,(H,15,21)(H,16,20)(H,17,22)(H2,18,19,23)
InChIKeyJGCDQOXKYHKHTN-UHFFFAOYSA-N
XLogP-2.48
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide with MolForge

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Related Compounds

N-ethyl-2-[[3-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]acetyl]amino]-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
CID 54464504
N-(4-methyl-3-oxopentyl)-3-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]propanamide
CID 153412688
tert-butyl 2-[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]ethoxy]ethyl hydrogen phosphate
CID 140902733
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide
CID 144732256
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 170911402
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 170900761
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[3-(pent-4-ynoylamino)propoxy]butyl]pentanamide
CID 167138117
(3aS,4S,6aR)-4-hept-6-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 70682298
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propylbutanamide
CID 59504913
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
N-[2-methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123273959
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide?
The IUPAC name of 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide (CID 59922626) is 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide is C#CCNC(=O)CNC(=O)CNC(=O)CC1SCC2NC(=O)NC21.
What is the InChIKey of 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide?
The InChIKey is JGCDQOXKYHKHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-2-3-15-11(21)5-17-12(22)6-16-10(20)4-9-13-8(7-24-9)18-14(23)19-13/h1,8-9,13H,3-7H2,(H,15,21)(H,16,20)(H,17,22)(H2,18,19,23).
What are the key properties of 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide?
2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide has a molecular weight of 353.40 g/mol, XLogP of -2.48, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide is sourced from PubChem (CID 59922626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).