2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide

C20H23N3O5S — CID 9090731

IUPAC2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
SMILESCOc1cc(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)ccc1OCC(N)=O
InChIInChI=1S/C20H23N3O5S/c1-11-3-6-16-13(7-11)9-17(29-16)20(26)23-22-19(25)12-4-5-14(15(8-12)27-2)28-10-18(21)24/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)/t11-/m1/s1
InChIKeyRGZQBODXLJZJMQ-LLVKDONJSA-N
MW417.49 g/mol
LogP1.82
Rot. Bonds6

About 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide

2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide (PubChem CID 9090731) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
PubChem CID9090731
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
SMILESCOc1cc(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)ccc1OCC(N)=O
InChIInChI=1S/C20H23N3O5S/c1-11-3-6-16-13(7-11)9-17(29-16)20(26)23-22-19(25)12-4-5-14(15(8-12)27-2)28-10-18(21)24/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)/t11-/m1/s1
InChIKeyRGZQBODXLJZJMQ-LLVKDONJSA-N
XLogP1.82
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46587135
N,N-diethyl-4-methoxy-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46450567
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43068303
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
N'-(3-methoxy-4-prop-2-enoxybenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 24540850
(5S)-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9429006
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
(4-carbamoylphenyl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356353

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide?
The IUPAC name of 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide (CID 9090731) is 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide is COc1cc(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C)C3)ccc1OCC(N)=O.
What is the InChIKey of 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide?
The InChIKey is RGZQBODXLJZJMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-11-3-6-16-13(7-11)9-17(29-16)20(26)23-22-19(25)12-4-5-14(15(8-12)27-2)28-10-18(21)24/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)/t11-/m1/s1.
What are the key properties of 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide?
2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide has a molecular weight of 417.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide is sourced from PubChem (CID 9090731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).