ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C27H33N3O3S — CID 70078365

IUPACethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILES[H]/N=C(/c1ccc(C(=O)N(C)c2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1)N1CCSCC1
InChIInChI=1S/C27H33N3O3S/c1-3-33-25(31)17-19-4-5-20-10-11-24(18-23(20)16-19)29(2)27(32)22-8-6-21(7-9-22)26(28)30-12-14-34-15-13-30/h6-11,18-19,28H,3-5,12-17H2,1-2H3/b28-26-
InChIKeyVWXNBDZDGUKBQQ-SGEDCAFJSA-N
MW479.65 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70078365) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70078365
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Nameethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILES[H]/N=C(/c1ccc(C(=O)N(C)c2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1)N1CCSCC1
InChIInChI=1S/C27H33N3O3S/c1-3-33-25(31)17-19-4-5-20-10-11-24(18-23(20)16-19)29(2)27(32)22-8-6-21(7-9-22)26(28)30-12-14-34-15-13-30/h6-11,18-19,28H,3-5,12-17H2,1-2H3/b28-26-
InChIKeyVWXNBDZDGUKBQQ-SGEDCAFJSA-N
XLogP4.40
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70078365) is ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is [H]/N=C(/c1ccc(C(=O)N(C)c2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1)N1CCSCC1.
What is the InChIKey of ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is VWXNBDZDGUKBQQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-3-33-25(31)17-19-4-5-20-10-11-24(18-23(20)16-19)29(2)27(32)22-8-6-21(7-9-22)26(28)30-12-14-34-15-13-30/h6-11,18-19,28H,3-5,12-17H2,1-2H3/b28-26-.
What are the key properties of ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 479.65 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[methyl-[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70078365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).