N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H25N5O3S2 — CID 118108313

IUPACN-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C23H25N5O3S2/c1-3-28(8-9-31-2)22(29)13-4-6-15-17(10-13)32-21-19(15)20(24-12-25-21)26-14-5-7-16-18(11-14)33-23(30)27-16/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyBKUGDAFBWXIFJY-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.94
Rot. Bonds7

About N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118108313) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118108313
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C23H25N5O3S2/c1-3-28(8-9-31-2)22(29)13-4-6-15-17(10-13)32-21-19(15)20(24-12-25-21)26-14-5-7-16-18(11-14)33-23(30)27-16/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyBKUGDAFBWXIFJY-UHFFFAOYSA-N
XLogP3.94
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118108313) is N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is BKUGDAFBWXIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-3-28(8-9-31-2)22(29)13-4-6-15-17(10-13)32-21-19(15)20(24-12-25-21)26-14-5-7-16-18(11-14)33-23(30)27-16/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,27,30)(H,24,25,26).
What are the key properties of N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118108313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).