methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate

C27H34N4O2S2 — CID 44534378

IUPACmethyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H34N4O2S2/c1-33-26(32)25-24(12-15-35-25)30-27(34)29-20-8-6-18(7-9-20)17-31-13-10-19(11-14-31)22-16-28-23-5-3-2-4-21(22)23/h2-5,12,15-16,18-20,28H,6-11,13-14,17H2,1H3,(H2,29,30,34)
InChIKeyWREIISGIUKSNKX-UHFFFAOYSA-N
MW510.73 g/mol
LogP5.74
Rot. Bonds6

About methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate

methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate (PubChem CID 44534378) has the molecular formula C27H34N4O2S2 and a molecular weight of 510.73 g/mol. Its IUPAC name is methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate
PubChem CID44534378
Molecular FormulaC27H34N4O2S2
Molecular Weight510.73 g/mol
Exact Mass510.21
IUPAC Namemethyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H34N4O2S2/c1-33-26(32)25-24(12-15-35-25)30-27(34)29-20-8-6-18(7-9-20)17-31-13-10-19(11-14-31)22-16-28-23-5-3-2-4-21(22)23/h2-5,12,15-16,18-20,28H,6-11,13-14,17H2,1H3,(H2,29,30,34)
InChIKeyWREIISGIUKSNKX-UHFFFAOYSA-N
XLogP5.74
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate (CID 44534378) is methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is WREIISGIUKSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S2/c1-33-26(32)25-24(12-15-35-25)30-27(34)29-20-8-6-18(7-9-20)17-31-13-10-19(11-14-31)22-16-28-23-5-3-2-4-21(22)23/h2-5,12,15-16,18-20,28H,6-11,13-14,17H2,1H3,(H2,29,30,34).
What are the key properties of methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 510.73 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 44534378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).