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

C21H27N4O5S3+ — CID 171663941

IUPACN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCCOC3)C2=O)s1
InChIInChI=1S/C21H27N4O5S3/c1-13-22-9-15(31-13)11-24-18(26)16-8-17(33(28,29)23-21(2)5-6-21)32-19(16)25(20(24)27)10-14-4-3-7-30-12-14/h8-9,14,16,23H,3-7,10-12H2,1-2H3/q+1
InChIKeyDICKMTTWIJDELP-UHFFFAOYSA-N
MW511.67 g/mol
LogP2.43
Rot. Bonds7

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

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (PubChem CID 171663941) has the molecular formula C21H27N4O5S3+ and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
PubChem CID171663941
Molecular FormulaC21H27N4O5S3+
Molecular Weight511.67 g/mol
Exact Mass511.11
IUPAC NameN-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCCOC3)C2=O)s1
InChIInChI=1S/C21H27N4O5S3/c1-13-22-9-15(31-13)11-24-18(26)16-8-17(33(28,29)23-21(2)5-6-21)32-19(16)25(20(24)27)10-14-4-3-7-30-12-14/h8-9,14,16,23H,3-7,10-12H2,1-2H3/q+1
InChIKeyDICKMTTWIJDELP-UHFFFAOYSA-N
XLogP2.43
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (CID 171663941) is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is Cc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC4(C)CC4)SC3=[N+](CC3CCCOC3)C2=O)s1.
What is the InChIKey of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The InChIKey is DICKMTTWIJDELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O5S3/c1-13-22-9-15(31-13)11-24-18(26)16-8-17(33(28,29)23-21(2)5-6-21)32-19(16)25(20(24)27)10-14-4-3-7-30-12-14/h8-9,14,16,23H,3-7,10-12H2,1-2H3/q+1.
What are the key properties of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide has a molecular weight of 511.67 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-3-ylmethyl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is sourced from PubChem (CID 171663941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).