2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene

C20H26N3O4S2- — CID 118035341

IUPAC2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(CN(c4cccs4)S(=O)[O-])CC1)C(C3)C2
InChIInChI=1S/C20H27N3O4S2/c21-17(24)20-8-12-6-13(9-20)16(14(7-12)10-20)22-18(25)19(3-4-19)11-23(29(26)27)15-2-1-5-28-15/h1-2,5,12-14,16H,3-4,6-11H2,(H2,21,24)(H,22,25)(H,26,27)/p-1
InChIKeyLNODNPGEMXIRON-UHFFFAOYSA-M
MW436.58 g/mol
LogP1.93
Rot. Bonds7

About 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene

2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene (PubChem CID 118035341) has the molecular formula C20H26N3O4S2- and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene.

Molecular Properties

Compound Name2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
PubChem CID118035341
Molecular FormulaC20H26N3O4S2-
Molecular Weight436.58 g/mol
Exact Mass436.14
IUPAC Name2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(CN(c4cccs4)S(=O)[O-])CC1)C(C3)C2
InChIInChI=1S/C20H27N3O4S2/c21-17(24)20-8-12-6-13(9-20)16(14(7-12)10-20)22-18(25)19(3-4-19)11-23(29(26)27)15-2-1-5-28-15/h1-2,5,12-14,16H,3-4,6-11H2,(H2,21,24)(H,22,25)(H,26,27)/p-1
InChIKeyLNODNPGEMXIRON-UHFFFAOYSA-M
XLogP1.93
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene?
The IUPAC name of 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene (CID 118035341) is 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene.
What is the SMILES notation for 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene?
The canonical SMILES for 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene is NC(=O)C12CC3CC(C1)C(NC(=O)C1(CN(c4cccs4)S(=O)[O-])CC1)C(C3)C2.
What is the InChIKey of 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene?
The InChIKey is LNODNPGEMXIRON-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N3O4S2/c21-17(24)20-8-12-6-13(9-20)16(14(7-12)10-20)22-18(25)19(3-4-19)11-23(29(26)27)15-2-1-5-28-15/h1-2,5,12-14,16H,3-4,6-11H2,(H2,21,24)(H,22,25)(H,26,27)/p-1.
What are the key properties of 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene?
2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene has a molecular weight of 436.58 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene is sourced from PubChem (CID 118035341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).