1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide

C17H21N4O4S3+ — CID 171663945

IUPAC1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCCNS(=O)(=O)C1=CC2C(=O)N(Cc3cnc(C)s3)C(=O)[N+](CC3CC3)=C2S1
InChIInChI=1S/C17H21N4O4S3/c1-3-19-28(24,25)14-6-13-15(22)20(9-12-7-18-10(2)26-12)17(23)21(16(13)27-14)8-11-4-5-11/h6-7,11,13,19H,3-5,8-9H2,1-2H3/q+1
InChIKeyZRNAUPRWQZTFON-UHFFFAOYSA-N
MW441.58 g/mol
LogP1.88
Rot. Bonds7

About 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide

1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (PubChem CID 171663945) has the molecular formula C17H21N4O4S3+ and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
PubChem CID171663945
Molecular FormulaC17H21N4O4S3+
Molecular Weight441.58 g/mol
Exact Mass441.07
IUPAC Name1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCCNS(=O)(=O)C1=CC2C(=O)N(Cc3cnc(C)s3)C(=O)[N+](CC3CC3)=C2S1
InChIInChI=1S/C17H21N4O4S3/c1-3-19-28(24,25)14-6-13-15(22)20(9-12-7-18-10(2)26-12)17(23)21(16(13)27-14)8-11-4-5-11/h6-7,11,13,19H,3-5,8-9H2,1-2H3/q+1
InChIKeyZRNAUPRWQZTFON-UHFFFAOYSA-N
XLogP1.88
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The IUPAC name of 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (CID 171663945) is 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The canonical SMILES for 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is CCNS(=O)(=O)C1=CC2C(=O)N(Cc3cnc(C)s3)C(=O)[N+](CC3CC3)=C2S1.
What is the InChIKey of 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The InChIKey is ZRNAUPRWQZTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N4O4S3/c1-3-19-28(24,25)14-6-13-15(22)20(9-12-7-18-10(2)26-12)17(23)21(16(13)27-14)8-11-4-5-11/h6-7,11,13,19H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide has a molecular weight of 441.58 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is sourced from PubChem (CID 171663945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).