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

C18H23N4O4S3+ — CID 171663946

IUPAC1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC(C)C)SC3=[N+](CC3CC3)C2=O)s1
InChIInChI=1S/C18H23N4O4S3/c1-10(2)20-29(25,26)15-6-14-16(23)21(9-13-7-19-11(3)27-13)18(24)22(17(14)28-15)8-12-4-5-12/h6-7,10,12,14,20H,4-5,8-9H2,1-3H3/q+1
InChIKeyMFXPLQWIZHZWLD-UHFFFAOYSA-N
MW455.61 g/mol
LogP2.27
Rot. Bonds7

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

1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (PubChem CID 171663946) has the molecular formula C18H23N4O4S3+ and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
PubChem CID171663946
Molecular FormulaC18H23N4O4S3+
Molecular Weight455.61 g/mol
Exact Mass455.09
IUPAC Name1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide
SMILESCc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC(C)C)SC3=[N+](CC3CC3)C2=O)s1
InChIInChI=1S/C18H23N4O4S3/c1-10(2)20-29(25,26)15-6-14-16(23)21(9-13-7-19-11(3)27-13)18(24)22(17(14)28-15)8-12-4-5-12/h6-7,10,12,14,20H,4-5,8-9H2,1-3H3/q+1
InChIKeyMFXPLQWIZHZWLD-UHFFFAOYSA-N
XLogP2.27
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 52.27
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)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The IUPAC name of 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide (CID 171663946) is 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is Cc1ncc(CN2C(=O)C3C=C(S(=O)(=O)NC(C)C)SC3=[N+](CC3CC3)C2=O)s1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
The InChIKey is MFXPLQWIZHZWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N4O4S3/c1-10(2)20-29(25,26)15-6-14-16(23)21(9-13-7-19-11(3)27-13)18(24)22(17(14)28-15)8-12-4-5-12/h6-7,10,12,14,20H,4-5,8-9H2,1-3H3/q+1.
What are the key properties of 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide?
1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide has a molecular weight of 455.61 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-N-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-6-sulfonamide is sourced from PubChem (CID 171663946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).