N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

C22H21N3O5S2 — CID 2201369

IUPACN-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H21N3O5S2/c1-28-15-6-4-7-16(29-2)19(15)21(27)25-22(31)23-13-9-10-14(17(12-13)30-3)24-20(26)18-8-5-11-32-18/h4-12H,1-3H3,(H,24,26)(H2,23,25,27,31)
InChIKeySHOZXINXIKCWMQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 2201369) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID2201369
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC NameN-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H21N3O5S2/c1-28-15-6-4-7-16(29-2)19(15)21(27)25-22(31)23-13-9-10-14(17(12-13)30-3)24-20(26)18-8-5-11-32-18/h4-12H,1-3H3,(H,24,26)(H2,23,25,27,31)
InChIKeySHOZXINXIKCWMQ-UHFFFAOYSA-N
XLogP4.15
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 2201369) is N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is SHOZXINXIKCWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-28-15-6-4-7-16(29-2)19(15)21(27)25-22(31)23-13-9-10-14(17(12-13)30-3)24-20(26)18-8-5-11-32-18/h4-12H,1-3H3,(H,24,26)(H2,23,25,27,31).
What are the key properties of N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethoxybenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2201369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).