(5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide

C21H22N4O2S2 — CID 70943318

IUPAC(5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
SMILESCCN(C)C(=O)c1ccc(-c2cc3c(s2)C[C@](C)(C(=O)Nc2nncs2)C3)cc1
InChIInChI=1S/C21H22N4O2S2/c1-4-25(3)18(26)14-7-5-13(6-8-14)16-9-15-10-21(2,11-17(15)29-16)19(27)23-20-24-22-12-28-20/h5-9,12H,4,10-11H2,1-3H3,(H,23,24,27)/t21-/m1/s1
InChIKeyGFSSFODUTHQALC-OAQYLSRUSA-N
MW426.57 g/mol
LogP4.10
Rot. Bonds5

About (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide

(5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide (PubChem CID 70943318) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
PubChem CID70943318
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name(5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
SMILESCCN(C)C(=O)c1ccc(-c2cc3c(s2)C[C@](C)(C(=O)Nc2nncs2)C3)cc1
InChIInChI=1S/C21H22N4O2S2/c1-4-25(3)18(26)14-7-5-13(6-8-14)16-9-15-10-21(2,11-17(15)29-16)19(27)23-20-24-22-12-28-20/h5-9,12H,4,10-11H2,1-3H3,(H,23,24,27)/t21-/m1/s1
InChIKeyGFSSFODUTHQALC-OAQYLSRUSA-N
XLogP4.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?
The IUPAC name of (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide (CID 70943318) is (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide.
What is the SMILES notation for (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?
The canonical SMILES for (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide is CCN(C)C(=O)c1ccc(-c2cc3c(s2)C[C@](C)(C(=O)Nc2nncs2)C3)cc1.
What is the InChIKey of (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?
The InChIKey is GFSSFODUTHQALC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-4-25(3)18(26)14-7-5-13(6-8-14)16-9-15-10-21(2,11-17(15)29-16)19(27)23-20-24-22-12-28-20/h5-9,12H,4,10-11H2,1-3H3,(H,23,24,27)/t21-/m1/s1.
What are the key properties of (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?
(5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide is sourced from PubChem (CID 70943318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).